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PUBCHEM-ZINC03733577

 MMsINC code: MMs03062384
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8841 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: 0.325343  Sterimol/B1: 2.18895  Sterimol/B2: 3.06297  Sterimol/B3: 4.06448
  Sterimol/B4: 5.38807  Sterimol/L: 9.60431 
 
 Surface and Volume Properties
  Accessible surface: 349.35  Positive charged surface: 279.258  Negative charged surface: 70.0924  Volume: 175.625
  Hydrophobic surface: 255.244  Hydrophilic surface: 94.106
 
 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:


MMs03062383
PUBCHEM-ZINC03733577