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CHEMDIV-ZINC06901028

 MMsINC code: MMs01059045
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCc1ccccc1C)CCc1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C24H24N4O/c1-17-6-3-4-7-20(17)16-26-23(29)14-11-19-9-12-21(13-10-19)28-18(2)27-22-8-5-15-25-24(22)28/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.825  SlogP: 4.55271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492655  Sterimol/B1: 2.16507  Sterimol/B2: 4.88043  Sterimol/B3: 5.4986
  Sterimol/B4: 6.31989  Sterimol/L: 20.105 
 
 Surface and Volume Properties
  Accessible surface: 706.643  Positive charged surface: 443.879  Negative charged surface: 262.763  Volume: 387.25
  Hydrophobic surface: 625.541  Hydrophilic surface: 81.102
 
 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.