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COMGENEX-ZINC05074046

 MMsINC code: MMs01172940
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-29-19-13-14-20(23(15-19)30-2)21-16-22(24(28)25-17-9-5-3-6-10-17)27(26-21)18-11-7-4-8-12-18/h4,7-8,11-17H,3,5-6,9-10H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.80492  SlogP: 4.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414543  Sterimol/B1: 1.969  Sterimol/B2: 3.59288  Sterimol/B3: 3.76654
  Sterimol/B4: 11.973  Sterimol/L: 17.9222 
 
 Surface and Volume Properties
  Accessible surface: 721.727  Positive charged surface: 516.509  Negative charged surface: 205.217  Volume: 402.375
  Hydrophobic surface: 669.216  Hydrophilic surface: 52.511
 
 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.