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NCID-ZINC01662324

 MMsINC code: MMs02299119
Type: Neutral
Formula: C19H22N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(CN(CC1)C)c3C)C
InChI:   InChI=1/C19H22N2O/c1-11-16-10-21(3)8-7-14(16)12(2)19-18(11)15-9-13(22-4)5-6-17(15)20-19/h5-6,9,20H,7-8,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.26155  SlogP: 4.20081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189631  Sterimol/B1: 2.07024  Sterimol/B2: 2.51778  Sterimol/B3: 2.99703
  Sterimol/B4: 7.67835  Sterimol/L: 16.2736 
 
 Surface and Volume Properties
  Accessible surface: 536.776  Positive charged surface: 386.463  Negative charged surface: 137.842  Volume: 300.875
  Hydrophobic surface: 504.537  Hydrophilic surface: 32.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02299120
NCID-ZINC01662324