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PUBCHEM-ZINC01232239

 MMsINC code: MMs02790815
Type: Ionized
Formula: C9H18N+
SMILES:   [NH3+]C(C)C1C2CC(C1)CC2
InChI:   InChI=1/C9H17N/c1-6(10)9-5-7-2-3-8(9)4-7/h6-9H,2-5,10H2,1H3/p+1/t6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -2.17227  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270157  Sterimol/B1: 2.43443  Sterimol/B2: 3.28965  Sterimol/B3: 3.75261
  Sterimol/B4: 4.44666  Sterimol/L: 10.2978 
 
 Surface and Volume Properties
  Accessible surface: 337.519  Positive charged surface: 281.135  Negative charged surface: 56.384  Volume: 165.25
  Hydrophobic surface: 268.813  Hydrophilic surface: 68.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02790814
PUBCHEM-ZINC01232239