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CHEMDIV-ZINC06751535

 MMsINC code: MMs01014534
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCc1ccccc1C
InChI:   InChI=1/C23H24N4O2/c1-17-7-2-3-8-18(17)12-14-24-21(28)11-6-16-27-22-19(9-4-13-25-22)26-15-5-10-20(26)23(27)29/h2-5,7-10,13,15H,6,11-12,14,16H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.53006  SlogP: 3.27999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475698  Sterimol/B1: 3.18187  Sterimol/B2: 3.66764  Sterimol/B3: 3.94529
  Sterimol/B4: 7.71769  Sterimol/L: 20.0558 
 
 Surface and Volume Properties
  Accessible surface: 691.234  Positive charged surface: 423.011  Negative charged surface: 268.223  Volume: 384.625
  Hydrophobic surface: 574.986  Hydrophilic surface: 116.248
 
 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.