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CHEMBRIDGE-ZINC00623744

 MMsINC code: MMs00636549
Type: Neutral
Formula: C23H23N5O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C23H23N5O/c1-2-4-20(5-3-1)16-29-22-12-8-19(9-13-22)14-24-21-10-6-18(7-11-21)15-25-23-26-17-27-28-23/h1-13,17,24H,14-16H2,(H2,25,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -5.53212  SlogP: 5.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02673  Sterimol/B1: 3.05178  Sterimol/B2: 3.28545  Sterimol/B3: 3.61742
  Sterimol/B4: 4.59964  Sterimol/L: 25.2849 
 
 Surface and Volume Properties
  Accessible surface: 728.18  Positive charged surface: 456.028  Negative charged surface: 272.152  Volume: 385.375
  Hydrophobic surface: 551.637  Hydrophilic surface: 176.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.