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CHEMDIV-ZINC06747151

 MMsINC code: MMs01009746
Type: Neutral
Formula: C15H22N4O2
SMILES:   O1CCC(NC(=O)N2CCN(CC2)c2ncccc2)CC1
InChI:   InChI=1/C15H22N4O2/c20-15(17-13-4-11-21-12-5-13)19-9-7-18(8-10-19)14-3-1-2-6-16-14/h1-3,6,13H,4-5,7-12H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -1.11707  SlogP: 1.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086339  Sterimol/B1: 2.425  Sterimol/B2: 3.2186  Sterimol/B3: 5.0012
  Sterimol/B4: 5.11515  Sterimol/L: 16.6022 
 
 Surface and Volume Properties
  Accessible surface: 536.114  Positive charged surface: 434.363  Negative charged surface: 101.751  Volume: 283.25
  Hydrophobic surface: 469.856  Hydrophilic surface: 66.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.