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ENAMINE-ZINC06657351

 MMsINC code: MMs01694533
Type: Neutral
Formula: C20H19N3O
SMILES:   O=C1NC(=Nc2c1cccc2)CN1CCC(=CC1)c1ccccc1
InChI:   InChI=1/C20H19N3O/c24-20-17-8-4-5-9-18(17)21-19(22-20)14-23-12-10-16(11-13-23)15-6-2-1-3-7-15/h1-10H,11-14H2,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -4.40341  SlogP: 3.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586722  Sterimol/B1: 3.4573  Sterimol/B2: 3.47601  Sterimol/B3: 3.96309
  Sterimol/B4: 6.26318  Sterimol/L: 16.7096 
 
 Surface and Volume Properties
  Accessible surface: 578.809  Positive charged surface: 370.394  Negative charged surface: 208.415  Volume: 313.875
  Hydrophobic surface: 483.567  Hydrophilic surface: 95.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01694534
ENAMINE-ZINC06657351