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ASINEX-ZINC04969332

 MMsINC code: MMs00418344
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1CCCCCCC1)C(NCCN(C)C)C
InChI:   InChI=1/C14H29N3O/c1-13(15-9-12-16(2)3)14(18)17-10-7-5-4-6-8-11-17/h13,15H,4-12H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -1.1203  SlogP: 1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123901  Sterimol/B1: 2.21076  Sterimol/B2: 3.22897  Sterimol/B3: 4.7114
  Sterimol/B4: 6.74425  Sterimol/L: 14.7172 
 
 Surface and Volume Properties
  Accessible surface: 519.811  Positive charged surface: 433.931  Negative charged surface: 85.8801  Volume: 281.5
  Hydrophobic surface: 463.889  Hydrophilic surface: 55.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00418345
ASINEX-ZINC04969332