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PUBCHEM-ZINC06036595

 MMsINC code: MMs03506494
Type: Ionized
Formula: C14H38N5O2+3
SMILES:   OC(C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CC(O)C)C
InChI:   InChI=1/C14H35N5O2/c1-13(20)11-18-9-7-16-5-3-15-4-6-17-8-10-19-12-14(2)21/h13-21H,3-12H2,1-2H3/p+3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.491 g/mol  logS: 1.39859  SlogP: -5.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134717  Sterimol/B1: 2.56223  Sterimol/B2: 3.47617  Sterimol/B3: 3.71087
  Sterimol/B4: 3.87786  Sterimol/L: 26.5042 
 
 Surface and Volume Properties
  Accessible surface: 715.831  Positive charged surface: 642.12  Negative charged surface: 73.7113  Volume: 346.375
  Hydrophobic surface: 463.63  Hydrophilic surface: 252.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03506493
PUBCHEM-ZINC06036595