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CHEMDIV-ZINC06915313

 MMsINC code: MMs01060903
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1N(C=Cc2nc(C)c(cc12)C(=O)NCCCc1ccccc1)Cc1cccnc1
InChI:   InChI=1/C25H24N4O2/c1-18-21(24(30)27-13-6-9-19-7-3-2-4-8-19)15-22-23(28-18)11-14-29(25(22)31)17-20-10-5-12-26-16-20/h2-5,7-8,10-12,14-16H,6,9,13,17H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -3.71519  SlogP: 4.04069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540391  Sterimol/B1: 2.28373  Sterimol/B2: 3.43083  Sterimol/B3: 4.70213
  Sterimol/B4: 10.8272  Sterimol/L: 18.563 
 
 Surface and Volume Properties
  Accessible surface: 721.548  Positive charged surface: 474.516  Negative charged surface: 247.031  Volume: 403.25
  Hydrophobic surface: 622.398  Hydrophilic surface: 99.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.