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CHEMDIV-ZINC02957278

 MMsINC code: MMs00898135
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)NCCCN(CC)c1ccccc1
InChI:   InChI=1/C24H24N4O2/c1-2-27(18-10-4-3-5-11-18)16-9-15-25-23(29)20-13-8-17-28-22(20)26-21-14-7-6-12-19(21)24(28)30/h3-8,10-14,17H,2,9,15-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.44558  SlogP: 3.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670862  Sterimol/B1: 2.50286  Sterimol/B2: 3.19118  Sterimol/B3: 7.37063
  Sterimol/B4: 7.61766  Sterimol/L: 20.5198 
 
 Surface and Volume Properties
  Accessible surface: 709.4  Positive charged surface: 426.678  Negative charged surface: 282.722  Volume: 394.125
  Hydrophobic surface: 586.047  Hydrophilic surface: 123.353
 
 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.