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PUBCHEM-ZINC00241902

 MMsINC code: MMs02644848
Type: Neutral
Formula: C20H23N3
SMILES:   [nH]1c2c(CCN(C2)Cc2ccc(N(C)C)cc2)c2c1cccc2
InChI:   InChI=1/C20H23N3/c1-22(2)16-9-7-15(8-10-16)13-23-12-11-18-17-5-3-4-6-19(17)21-20(18)14-23/h3-10,21H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.57833  SlogP: 4.32497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835172  Sterimol/B1: 2.21399  Sterimol/B2: 4.23111  Sterimol/B3: 5.48417
  Sterimol/B4: 5.87971  Sterimol/L: 17.0469 
 
 Surface and Volume Properties
  Accessible surface: 578.859  Positive charged surface: 425.455  Negative charged surface: 147.842  Volume: 322.625
  Hydrophobic surface: 539.677  Hydrophilic surface: 39.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02644849
PUBCHEM-ZINC00241902