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VITASM-ZINC04592773

 MMsINC code: MMs03953394
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CC(CCC1)C)C1CCNCC1
InChI:   InChI=1/C12H22N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h10-11,13H,2-9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.68884  SlogP: 1.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130958  Sterimol/B1: 2.10246  Sterimol/B2: 2.98522  Sterimol/B3: 3.86074
  Sterimol/B4: 6.63841  Sterimol/L: 12.2966 
 
 Surface and Volume Properties
  Accessible surface: 441.118  Positive charged surface: 363.989  Negative charged surface: 77.1288  Volume: 224.75
  Hydrophobic surface: 361.988  Hydrophilic surface: 79.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03953395
VITASM-ZINC04592773