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COMGENEX-ZINC04462222

 MMsINC code: MMs01141057
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CC)c1ccc(NC(=O)NCc2c3c(ccnc3)c(cc2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C26H25N3O2/c1-3-31-22-11-9-21(10-12-22)29-26(30)28-16-20-8-13-23(19-6-4-18(2)5-7-19)24-14-15-27-17-25(20)24/h4-15,17H,3,16H2,1-2H3,(H2,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.09372  SlogP: 6.19702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356744  Sterimol/B1: 3.55435  Sterimol/B2: 3.68009  Sterimol/B3: 4.312
  Sterimol/B4: 5.7717  Sterimol/L: 24.6544 
 
 Surface and Volume Properties
  Accessible surface: 733.594  Positive charged surface: 475.024  Negative charged surface: 246.384  Volume: 409.5
  Hydrophobic surface: 621.882  Hydrophilic surface: 111.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.