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PUBCHEM-ZINC02048732

 MMsINC code: MMs02865899
Type: Ionized
Formula: C10H24N+
SMILES:   [NH2+](C(C)C)CC(CCC)CC
InChI:   InChI=1/C10H23N/c1-5-7-10(6-2)8-11-9(3)4/h9-11H,5-8H2,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.90096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.309 g/mol  logS: -2.26392  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831959  Sterimol/B1: 2.54028  Sterimol/B2: 2.88292  Sterimol/B3: 3.1798
  Sterimol/B4: 7.48006  Sterimol/L: 12.4787 
 
 Surface and Volume Properties
  Accessible surface: 431.778  Positive charged surface: 342.151  Negative charged surface: 89.6269  Volume: 207.125
  Hydrophobic surface: 334.565  Hydrophilic surface: 97.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02865898
PUBCHEM-ZINC02048732