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CHEMDIV-ZINC06901015

 MMsINC code: MMs01059041
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCc1ccc(cc1)CC)CCc1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C24H24N4O/c1-2-18-5-7-20(8-6-18)16-26-23(29)14-11-19-9-12-21(13-10-19)28-17-27-22-4-3-15-25-24(22)28/h3-10,12-13,15,17H,2,11,14,16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.34793  SlogP: 4.49824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368019  Sterimol/B1: 3.27113  Sterimol/B2: 3.40739  Sterimol/B3: 4.572
  Sterimol/B4: 5.73551  Sterimol/L: 24.0286 
 
 Surface and Volume Properties
  Accessible surface: 724.088  Positive charged surface: 470.911  Negative charged surface: 253.177  Volume: 391.25
  Hydrophobic surface: 614.927  Hydrophilic surface: 109.161
 
 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.