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OTAVA-ZINC04226585

 MMsINC code: MMs02583202
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC(=O)c1c2nc(cc(NCCc3ccccc3)c2ccc1)C
InChI:   InChI=1/C19H18N2O2/c1-13-12-17(20-11-10-14-6-3-2-4-7-14)15-8-5-9-16(19(22)23)18(15)21-13/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.88204  SlogP: 3.89599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407315  Sterimol/B1: 1.969  Sterimol/B2: 3.61644  Sterimol/B3: 3.61901
  Sterimol/B4: 8.72785  Sterimol/L: 18.0659 
 
 Surface and Volume Properties
  Accessible surface: 572.324  Positive charged surface: 346.264  Negative charged surface: 220.468  Volume: 303
  Hydrophobic surface: 460.991  Hydrophilic surface: 111.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02583203
OTAVA-ZINC04226585