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PUBCHEM-ZINC03733574

 MMsINC code: MMs03062378
Type: Ionized
Formula: C9H20N+
SMILES:   [NH2+]1CCC(C)C1C(C)(C)C
InChI:   InChI=1/C9H19N/c1-7-5-6-10-8(7)9(2,3)4/h7-8,10H,5-6H2,1-4H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -1.01976  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327329  Sterimol/B1: 2.0156  Sterimol/B2: 3.14012  Sterimol/B3: 3.68097
  Sterimol/B4: 5.84455  Sterimol/L: 9.39826 
 
 Surface and Volume Properties
  Accessible surface: 343.642  Positive charged surface: 282.221  Negative charged surface: 61.4212  Volume: 175
  Hydrophobic surface: 253.336  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03062377
PUBCHEM-ZINC03733574