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PUBCHEM-ZINC03733597

 MMsINC code: MMs03062408
Type: Ionized
Formula: C9H20N+
SMILES:   [NH2+]1CCC(C)C1CC(C)C
InChI:   InChI=1/C9H19N/c1-7(2)6-9-8(3)4-5-10-9/h7-10H,4-6H2,1-3H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -1.64666  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220054  Sterimol/B1: 1.97942  Sterimol/B2: 3.09612  Sterimol/B3: 3.91616
  Sterimol/B4: 5.82714  Sterimol/L: 10.5956 
 
 Surface and Volume Properties
  Accessible surface: 371.769  Positive charged surface: 308.465  Negative charged surface: 63.3041  Volume: 177.625
  Hydrophobic surface: 277.318  Hydrophilic surface: 94.451
 
 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:


MMs03062407
PUBCHEM-ZINC03733597