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CHEMBRIDGE-ZINC02327229

 MMsINC code: MMs00707316
Type: Neutral
Formula: C18H23N3O3
SMILES:   O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCCCC1
InChI:   InChI=1/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.14317  SlogP: 1.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164443  Sterimol/B1: 2.51709  Sterimol/B2: 3.63088  Sterimol/B3: 4.34352
  Sterimol/B4: 10.0332  Sterimol/L: 13.9719 
 
 Surface and Volume Properties
  Accessible surface: 588.308  Positive charged surface: 404.624  Negative charged surface: 183.684  Volume: 318.375
  Hydrophobic surface: 470.467  Hydrophilic surface: 117.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.