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MAYBRIDGE-ZINC04299554

 MMsINC code: MMs02163338
Type: Neutral
Formula: C18H26N4O2
SMILES:   O(CC(O)CNCCNc1ncc(cn1)CCC)c1ccccc1
InChI:   InChI=1/C18H26N4O2/c1-2-6-15-11-21-18(22-12-15)20-10-9-19-13-16(23)14-24-17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19,23H,2,6,9-10,13-14H2,1H3,(H,20,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.28597  SlogP: 1.87047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135235  Sterimol/B1: 2.47423  Sterimol/B2: 3.21058  Sterimol/B3: 4.18765
  Sterimol/B4: 4.69835  Sterimol/L: 24.1271 
 
 Surface and Volume Properties
  Accessible surface: 673.095  Positive charged surface: 500.052  Negative charged surface: 173.043  Volume: 340.75
  Hydrophobic surface: 532.636  Hydrophilic surface: 140.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.