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PUBCHEM-ZINC06092883

 MMsINC code: MMs03539059
Type: Ionized
Formula: C16H28N4+2
SMILES:   [NH+]1(CCNCC1)Cc1ccc(cc1)C[NH+]1CCNCC1
InChI:   InChI=1/C16H26N4/c1-2-16(14-20-11-7-18-8-12-20)4-3-15(1)13-19-9-5-17-6-10-19/h1-4,17-18H,5-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.428 g/mol  logS: -0.91056  SlogP: -1.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670964  Sterimol/B1: 2.44073  Sterimol/B2: 3.48142  Sterimol/B3: 4.13939
  Sterimol/B4: 4.85648  Sterimol/L: 17.0169 
 
 Surface and Volume Properties
  Accessible surface: 549.619  Positive charged surface: 481.536  Negative charged surface: 68.0826  Volume: 301.625
  Hydrophobic surface: 449.938  Hydrophilic surface: 99.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03539058
PUBCHEM-ZINC06092883