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IBS-ZINC00073452

 MMsINC code: MMs01729383
Type: Neutral
Formula: C18H24N4
SMILES:   n1c(cc(nc1NCc1ccccc1)NC1CCCCC1)C
InChI:   InChI=1/C18H24N4/c1-14-12-17(21-16-10-6-3-7-11-16)22-18(20-14)19-13-15-8-4-2-5-9-15/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -4.34609  SlogP: 4.40812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536197  Sterimol/B1: 2.0044  Sterimol/B2: 3.20412  Sterimol/B3: 4.16972
  Sterimol/B4: 7.62422  Sterimol/L: 18.5406 
 
 Surface and Volume Properties
  Accessible surface: 594.412  Positive charged surface: 425.301  Negative charged surface: 169.111  Volume: 313.375
  Hydrophobic surface: 516.742  Hydrophilic surface: 77.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.