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PUBCHEM-ZINC02003711

 MMsINC code: MMs02844996
Type: Ionized
Formula: C18H40N2+2
SMILES:   [NH2+](CC1CCC(CC1)C[NH2+]CCC(C)C)CCC(C)C
InChI:   InChI=1/C18H38N2/c1-15(2)9-11-19-13-17-5-7-18(8-6-17)14-20-12-10-16(3)4/h15-20H,5-14H2,1-4H3/p+2/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.532 g/mol  logS: -3.30306  SlogP: 2.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273904  Sterimol/B1: 3.25027  Sterimol/B2: 3.67634  Sterimol/B3: 4.83826
  Sterimol/B4: 4.89522  Sterimol/L: 21.4932 
 
 Surface and Volume Properties
  Accessible surface: 657.028  Positive charged surface: 558.987  Negative charged surface: 98.041  Volume: 352.375
  Hydrophobic surface: 535.611  Hydrophilic surface: 121.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02844995
PUBCHEM-ZINC02003711