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ENAMINE-ZINC03363219

 MMsINC code: MMs01397066
Type: Neutral
Formula: C16H19N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C16H19N3O2/c20-16(17-7-8-19-9-11-21-12-10-19)15-6-5-13-3-1-2-4-14(13)18-15/h1-6H,7-12H2,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.46184  SlogP: 1.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222275  Sterimol/B1: 3.04325  Sterimol/B2: 3.19769  Sterimol/B3: 3.502
  Sterimol/B4: 5.81187  Sterimol/L: 17.3692 
 
 Surface and Volume Properties
  Accessible surface: 546.233  Positive charged surface: 384.149  Negative charged surface: 156.548  Volume: 281.125
  Hydrophobic surface: 464.158  Hydrophilic surface: 82.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01397067
ENAMINE-ZINC03363219