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COMGENEX-ZINC04751969

 MMsINC code: MMs01156882
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(-n2c(cc(C(=O)NCCc3ccccc3)c2C)-c2ccccc2)cc1
InChI:   InChI=1/C28H28N2O2/c1-3-32-25-16-14-24(15-17-25)30-21(2)26(20-27(30)23-12-8-5-9-13-23)28(31)29-19-18-22-10-6-4-7-11-22/h4-17,20H,3,18-19H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.60763  SlogP: 5.82389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337114  Sterimol/B1: 2.67929  Sterimol/B2: 3.29584  Sterimol/B3: 4.32325
  Sterimol/B4: 8.93324  Sterimol/L: 23.1129 
 
 Surface and Volume Properties
  Accessible surface: 770.164  Positive charged surface: 469.205  Negative charged surface: 300.958  Volume: 436.75
  Hydrophobic surface: 692.668  Hydrophilic surface: 77.496
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.