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PUBCHEM-ZINC05235850

 MMsINC code: MMs03226831
Type: Neutral
Formula: C20H23N3
SMILES:   n1c2c(n(Cc3cc(ccc3C)C)c1CC\N=C/C)cccc2
InChI:   InChI=1/C20H23N3/c1-4-21-12-11-20-22-18-7-5-6-8-19(18)23(20)14-17-13-15(2)9-10-16(17)3/h4-10,13H,11-12,14H2,1-3H3/b21-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.91147e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.41586  SlogP: 4.60101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20179  Sterimol/B1: 2.50233  Sterimol/B2: 3.31248  Sterimol/B3: 5.21606
  Sterimol/B4: 8.17918  Sterimol/L: 13.8436 
 
 Surface and Volume Properties
  Accessible surface: 557.235  Positive charged surface: 351.741  Negative charged surface: 205.494  Volume: 323.25
  Hydrophobic surface: 489.95  Hydrophilic surface: 67.285
 
 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


MMs03226832
PUBCHEM-ZINC05235850