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PUBCHEM-ZINC01996552

 MMsINC code: MMs02839529
Type: Ionized
Formula: C10H22N+
SMILES:   [NH2+](C(C(CC=C(C)C)C)C)C
InChI:   InChI=1/C10H21N/c1-8(2)6-7-9(3)10(4)11-5/h6,9-11H,7H2,1-5H3/p+1/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.72969  SlogP: 1.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117554  Sterimol/B1: 2.18248  Sterimol/B2: 3.17098  Sterimol/B3: 3.63855
  Sterimol/B4: 5.34779  Sterimol/L: 13.0146 
 
 Surface and Volume Properties
  Accessible surface: 414.351  Positive charged surface: 329.91  Negative charged surface: 84.4414  Volume: 201.125
  Hydrophobic surface: 324.147  Hydrophilic surface: 90.204
 
 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:


MMs02839528
PUBCHEM-ZINC01996552