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CHEMDIV-ZINC06751532

 MMsINC code: MMs01014531
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C23H24N4O2/c1-2-17-9-11-18(12-10-17)16-25-21(28)8-5-15-27-22-19(6-3-13-24-22)26-14-4-7-20(26)23(27)29/h3-4,6-7,9-14H,2,5,8,15-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.98381  SlogP: 3.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230928  Sterimol/B1: 3.09111  Sterimol/B2: 3.82933  Sterimol/B3: 5.24996
  Sterimol/B4: 5.53153  Sterimol/L: 22.2599 
 
 Surface and Volume Properties
  Accessible surface: 701.418  Positive charged surface: 445.313  Negative charged surface: 256.104  Volume: 384
  Hydrophobic surface: 561.031  Hydrophilic surface: 140.387
 
 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.