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PUBCHEM-ZINC03742596

 MMsINC code: MMs03067492
Type: Neutral
Formula: C25H23NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)-c1ccccc1)c(ccc2)C(C)C
InChI:   InChI=1/C25H23NO2/c1-16(2)20-9-6-10-21-22(15-23(27)28)24(26-25(20)21)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-14,16,26H,15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -7.71812  SlogP: 6.25237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437618  Sterimol/B1: 2.25732  Sterimol/B2: 3.21155  Sterimol/B3: 4.89576
  Sterimol/B4: 8.5184  Sterimol/L: 17.9918 
 
 Surface and Volume Properties
  Accessible surface: 649.813  Positive charged surface: 359.473  Negative charged surface: 275.217  Volume: 375.25
  Hydrophobic surface: 516.111  Hydrophilic surface: 133.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067493
PUBCHEM-ZINC03742596