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AURORAFEINCHEMIE-ZINC01462963

 MMsINC code: MMs00448486
Type: Tautomer
Formula: C10H17N
SMILES:   N=C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H17N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7,11H,4-6H2,1-3H3/b11-8-/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -2.28603  SlogP: 2.85237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.814247  Sterimol/B1: 2.46389  Sterimol/B2: 3.47848  Sterimol/B3: 4.21489
  Sterimol/B4: 5.65972  Sterimol/L: 8.42473 
 
 Surface and Volume Properties
  Accessible surface: 340.333  Positive charged surface: 232.347  Negative charged surface: 107.987  Volume: 173.625
  Hydrophobic surface: 244.696  Hydrophilic surface: 95.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00448484
AURORAFEINCHEMIE-ZINC01462963