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CHEMBRIDGE-ZINC04662894

 MMsINC code: MMs00775232
Type: Neutral
Formula: C16H24N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CC(NCC2)C)cc1N1CCCCC1
InChI:   InChI=1/C16H24N4O2/c1-13-12-19(10-7-17-13)14-5-6-15(20(21)22)16(11-14)18-8-3-2-4-9-18/h5-6,11,13,17H,2-4,7-10,12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -3.02707  SlogP: 2.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075658  Sterimol/B1: 3.35667  Sterimol/B2: 3.96416  Sterimol/B3: 4.90326
  Sterimol/B4: 5.87214  Sterimol/L: 15.418 
 
 Surface and Volume Properties
  Accessible surface: 539.889  Positive charged surface: 388.295  Negative charged surface: 151.594  Volume: 298.625
  Hydrophobic surface: 412.499  Hydrophilic surface: 127.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00775233
CHEMBRIDGE-ZINC04662894