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CHEMDIV-ZINC06807104

 MMsINC code: MMs01034581
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCCc1ccccc1)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C24H24N4O/c1-19-22(23(29)25-16-10-13-20-11-4-2-5-12-20)24(27-17-8-9-18-27)28(26-19)21-14-6-3-7-15-21/h2-9,11-12,14-15,17-18H,10,13,16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -4.5018  SlogP: 4.33399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697545  Sterimol/B1: 2.27828  Sterimol/B2: 3.95059  Sterimol/B3: 4.24531
  Sterimol/B4: 9.19837  Sterimol/L: 19.2942 
 
 Surface and Volume Properties
  Accessible surface: 692.321  Positive charged surface: 394.183  Negative charged surface: 298.138  Volume: 390
  Hydrophobic surface: 622.509  Hydrophilic surface: 69.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.