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ENAMINE-ZINC06542978

 MMsINC code: MMs01669753
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C(NCCNC(=O)C)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C15H19N3O2/c1-9-10(2)18-14-5-4-12(8-13(9)14)15(20)17-7-6-16-11(3)19/h4-5,8,18H,6-7H2,1-3H3,(H,16,19)(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.4747  SlogP: 1.65064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00852287  Sterimol/B1: 2.10781  Sterimol/B2: 2.51196  Sterimol/B3: 2.52609
  Sterimol/B4: 6.60568  Sterimol/L: 18.7251 
 
 Surface and Volume Properties
  Accessible surface: 548.497  Positive charged surface: 346.969  Negative charged surface: 195.723  Volume: 272.5
  Hydrophobic surface: 418.501  Hydrophilic surface: 129.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.