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COMGENEX-ZINC04587208

 MMsINC code: MMs01149366
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NCCC)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N1CCCCC1
InChI:   InChI=1/C26H29N3O2/c1-2-14-27-26(31)23-18-22(12-13-24(23)29-15-6-3-7-16-29)28-25(30)21-11-10-19-8-4-5-9-20(19)17-21/h4-5,8-13,17-18H,2-3,6-7,14-16H2,1H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.58942  SlogP: 5.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336587  Sterimol/B1: 2.47651  Sterimol/B2: 3.22593  Sterimol/B3: 4.059
  Sterimol/B4: 11.8271  Sterimol/L: 19.9306 
 
 Surface and Volume Properties
  Accessible surface: 739.218  Positive charged surface: 491.104  Negative charged surface: 237.908  Volume: 418.375
  Hydrophobic surface: 644.523  Hydrophilic surface: 94.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.