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PUBCHEM-ZINC06382384

 MMsINC code: MMs03697295
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC1=C(C(=O)c2cc(ccc2C)C)C(N(Cc2cccnc2)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C25H22N2O4/c1-15-5-6-16(2)20(12-15)23(29)21-22(18-7-9-19(28)10-8-18)27(25(31)24(21)30)14-17-4-3-11-26-13-17/h3-13,22,28,30H,14H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.95825  SlogP: 4.54444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262093  Sterimol/B1: 4.1202  Sterimol/B2: 5.25687  Sterimol/B3: 6.21301
  Sterimol/B4: 6.22869  Sterimol/L: 15.7936 
 
 Surface and Volume Properties
  Accessible surface: 629.109  Positive charged surface: 390.187  Negative charged surface: 238.921  Volume: 397.375
  Hydrophobic surface: 457.232  Hydrophilic surface: 171.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03697297
PUBCHEM-ZINC06382384


MMs03697298
PUBCHEM-ZINC06382384


MMs03697296
PUBCHEM-ZINC06382384