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PUBCHEM-ZINC02020325

 MMsINC code: MMs02855724
Type: Ionized
Formula: C14H28N+
SMILES:   [NH2+](CCCC)C1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C14H27N/c1-5-6-9-15-14(4)12-8-7-11(10-12)13(14,2)3/h11-12,15H,5-10H2,1-4H3/p+1/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -2.67891  SlogP: 2.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198603  Sterimol/B1: 3.71877  Sterimol/B2: 4.21252  Sterimol/B3: 4.29662
  Sterimol/B4: 4.35205  Sterimol/L: 13.1761 
 
 Surface and Volume Properties
  Accessible surface: 456.753  Positive charged surface: 358.028  Negative charged surface: 98.725  Volume: 252.625
  Hydrophobic surface: 386.771  Hydrophilic surface: 69.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02855723
PUBCHEM-ZINC02020325