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ENAMINE-ZINC04165358

 MMsINC code: MMs01532161
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C(Nc1[nH+]c([O-])cn1C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H21N3O2/c1-18-8-12(19)16-14(18)17-13(20)15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11,19H,2-7H2,1H3,(H,16,17,20)/t9-,10+,11-,15-

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Potential Energy
Epot(MMFF94)=-24.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.27018  SlogP: 2.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112447  Sterimol/B1: 2.08457  Sterimol/B2: 3.62266  Sterimol/B3: 3.62596
  Sterimol/B4: 6.80014  Sterimol/L: 13.6517 
 
 Surface and Volume Properties
  Accessible surface: 484.097  Positive charged surface: 383.152  Negative charged surface: 100.945  Volume: 264.25
  Hydrophobic surface: 350.52  Hydrophilic surface: 133.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 3
  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


MMs01532162
ENAMINE-ZINC04165358