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OAKWOOD-ZINC04298891

 MMsINC code: MMs02552465
Type: Neutral
Formula: C11H19N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)N)C1NCCC1
InChI:   InChI=1/C11H19N3O2/c12-10(15)8-3-6-14(7-4-8)11(16)9-2-1-5-13-9/h8-9,13H,1-7H2,(H2,12,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -0.56386  SlogP: -0.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096388  Sterimol/B1: 2.5219  Sterimol/B2: 2.67538  Sterimol/B3: 4.38456
  Sterimol/B4: 5.55065  Sterimol/L: 13.4089 
 
 Surface and Volume Properties
  Accessible surface: 429.758  Positive charged surface: 335.245  Negative charged surface: 94.5128  Volume: 219
  Hydrophobic surface: 276.03  Hydrophilic surface: 153.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02552466
OAKWOOD-ZINC04298891