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KEYORGANICS-ZINC04108424

 MMsINC code: MMs02124034
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)CN(CC)CC
InChI:   InChI=1/C20H24N2O/c1-3-21(4-2)15-20(23)22-18-11-7-5-9-16(18)13-14-17-10-6-8-12-19(17)22/h5-12H,3-4,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.07605  SlogP: 3.79164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212489  Sterimol/B1: 3.07912  Sterimol/B2: 5.32451  Sterimol/B3: 5.508
  Sterimol/B4: 5.85527  Sterimol/L: 12.9735 
 
 Surface and Volume Properties
  Accessible surface: 566.352  Positive charged surface: 361.31  Negative charged surface: 205.042  Volume: 322
  Hydrophobic surface: 503.204  Hydrophilic surface: 63.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02124035
KEYORGANICS-ZINC04108424