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CHEMBRIDGE-ZINC04756188

 MMsINC code: MMs00785515
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCCCn1ccnc1)C12CC(CC1)C(C)(C)C2=C
InChI:   InChI=1/C17H25N3O/c1-13-16(2,3)14-5-6-17(13,11-14)15(21)19-7-4-9-20-10-8-18-12-20/h8,10,12,14H,1,4-7,9,11H2,2-3H3,(H,19,21)/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.53979  SlogP: 3.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875839  Sterimol/B1: 2.41074  Sterimol/B2: 2.82491  Sterimol/B3: 4.91646
  Sterimol/B4: 5.38092  Sterimol/L: 16.0476 
 
 Surface and Volume Properties
  Accessible surface: 548.885  Positive charged surface: 402.197  Negative charged surface: 146.688  Volume: 305.125
  Hydrophobic surface: 423.979  Hydrophilic surface: 124.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.