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PUBCHEM-ZINC06382523

 MMsINC code: MMs03697733
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC1=C(C(=O)c2cc(ccc2C)C)C(N(Cc2cccnc2)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C25H22N2O4/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(28)12-18)27(25(31)24(21)30)14-17-5-4-10-26-13-17/h3-13,22,28,30H,14H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.54 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: 0.176104  Sterimol/B1: 2.98078  Sterimol/B2: 3.1919  Sterimol/B3: 5.00291
  Sterimol/B4: 7.78971  Sterimol/L: 14.3813 
 
 Surface and Volume Properties
  Accessible surface: 590.418  Positive charged surface: 383.495  Negative charged surface: 206.922  Volume: 393.875
  Hydrophobic surface: 428.568  Hydrophilic surface: 161.85
 
 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


MMs03697734
PUBCHEM-ZINC06382523


MMs03697736
PUBCHEM-ZINC06382523


MMs03697735
PUBCHEM-ZINC06382523