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CHEMDIV-ZINC06797245

 MMsINC code: MMs01025735
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H24N4O2/c1-13-6-3-7-15(14(13)2)22-18(25)12-24-19-16(8-4-10-21-19)23-11-5-9-17(23)20(24)26/h4-5,8-11,13-15H,3,6-7,12H2,1-2H3,(H,22,25)/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.33121  SlogP: 2.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515953  Sterimol/B1: 2.64914  Sterimol/B2: 4.43722  Sterimol/B3: 4.88184
  Sterimol/B4: 5.97661  Sterimol/L: 16.3052 
 
 Surface and Volume Properties
  Accessible surface: 602.926  Positive charged surface: 388.263  Negative charged surface: 214.663  Volume: 346.5
  Hydrophobic surface: 472.278  Hydrophilic surface: 130.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.