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CHEMDIV-ZINC06901001

 MMsINC code: MMs01059034
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCc1cc(ccc1)C)CCc1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C23H22N4O/c1-17-4-2-5-19(14-17)15-25-22(28)12-9-18-7-10-20(11-8-18)27-16-26-21-6-3-13-24-23(21)27/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.83271  SlogP: 4.24429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405912  Sterimol/B1: 2.38083  Sterimol/B2: 3.68556  Sterimol/B3: 4.71075
  Sterimol/B4: 6.15627  Sterimol/L: 21.9077 
 
 Surface and Volume Properties
  Accessible surface: 701.613  Positive charged surface: 452.716  Negative charged surface: 248.898  Volume: 373.875
  Hydrophobic surface: 612.597  Hydrophilic surface: 89.016
 
 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.