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AURORAFEINCHEMIE-ZINC02379521

 MMsINC code: MMs00452785
Type: Tautomer
Formula: C10H19N
SMILES:   NC1C2CC(CC2)C1C(C)C
InChI:   InChI=1/C10H19N/c1-6(2)9-7-3-4-8(5-7)10(9)11/h6-10H,3-5,11H2,1-2H3/t7-,8+,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.08498  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262377  Sterimol/B1: 2.39535  Sterimol/B2: 3.18771  Sterimol/B3: 3.88563
  Sterimol/B4: 5.55538  Sterimol/L: 10.037 
 
 Surface and Volume Properties
  Accessible surface: 354.423  Positive charged surface: 274.574  Negative charged surface: 79.8489  Volume: 178.25
  Hydrophobic surface: 270.316  Hydrophilic surface: 84.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00452784
AURORAFEINCHEMIE-ZINC02379521