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COMGENEX-ZINC04158204

 MMsINC code: MMs01129910
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C24H26N4O3/c1-15-7-6-9-19(16(15)2)26-24(30)28-12-11-20-18(14-28)23(29)27-22(25-20)13-17-8-4-5-10-21(17)31-3/h4-10H,11-14H2,1-3H3,(H,26,30)(H,25,27,29)

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Potential Energy
Epot(MMFF94)=82.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.25155  SlogP: 3.57471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870253  Sterimol/B1: 4.29923  Sterimol/B2: 4.84512  Sterimol/B3: 5.5242
  Sterimol/B4: 5.67406  Sterimol/L: 18.8817 
 
 Surface and Volume Properties
  Accessible surface: 701.199  Positive charged surface: 487.802  Negative charged surface: 213.397  Volume: 402
  Hydrophobic surface: 593.691  Hydrophilic surface: 107.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.