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PUBCHEM-ZINC05842858

 MMsINC code: MMs03411768
Type: Ionized
Formula: C13H24N+
SMILES:   [NH2+]1C2C3C(CCC2CCC1)CCCC3
InChI:   InChI=1/C13H23N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h10-14H,1-9H2/p+1/t10-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.87656  SlogP: 1.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121635  Sterimol/B1: 2.57566  Sterimol/B2: 3.64824  Sterimol/B3: 3.65824
  Sterimol/B4: 4.90538  Sterimol/L: 12.1788 
 
 Surface and Volume Properties
  Accessible surface: 409.192  Positive charged surface: 363.265  Negative charged surface: 45.9263  Volume: 220.25
  Hydrophobic surface: 381.293  Hydrophilic surface: 27.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03411767
PUBCHEM-ZINC05842858