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ENAMINE-ZINC04165358

 MMsINC code: MMs01532162
Type: Tautomer
Formula: C15H21N3O2
SMILES:   O=C1N=C(NC(=O)C23CC4CC(C2)CC(C3)C4)N(C1)C
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/h9-11H,2-8H2,1H3,(H,16,17,19,20)/t9-,10+,11-,15-

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Potential Energy
Epot(MMFF94)=46.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -3.91444  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112325  Sterimol/B1: 2.13591  Sterimol/B2: 3.62349  Sterimol/B3: 3.62649
  Sterimol/B4: 6.51176  Sterimol/L: 13.2594 
 
 Surface and Volume Properties
  Accessible surface: 482.023  Positive charged surface: 376.77  Negative charged surface: 105.253  Volume: 263.625
  Hydrophobic surface: 371.859  Hydrophilic surface: 110.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01532161
ENAMINE-ZINC04165358