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CHEMDIV-ZINC02455916

 MMsINC code: MMs00875962
Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C1NN=C(c2c1cccc2)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C16H22N4O2/c1-3-20(4-2)11-7-10-17-16(22)14-12-8-5-6-9-13(12)15(21)19-18-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -3.1181  SlogP: 0.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346599  Sterimol/B1: 2.70989  Sterimol/B2: 2.84852  Sterimol/B3: 4.41732
  Sterimol/B4: 6.387  Sterimol/L: 17.5263 
 
 Surface and Volume Properties
  Accessible surface: 574.21  Positive charged surface: 394.477  Negative charged surface: 179.732  Volume: 299.125
  Hydrophobic surface: 391.264  Hydrophilic surface: 182.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00875963
CHEMDIV-ZINC02455916