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COMGENEX-ZINC00749783

 MMsINC code: MMs01127602
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(N(CC)CC)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCCC1
InChI:   InChI=1/C26H29N3O2/c1-3-28(4-2)26(31)23-18-20(14-15-24(23)29-16-7-8-17-29)27-25(30)22-13-9-11-19-10-5-6-12-21(19)22/h5-6,9-15,18H,3-4,7-8,16-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.4071  SlogP: 5.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961657  Sterimol/B1: 2.47223  Sterimol/B2: 3.63971  Sterimol/B3: 5.52702
  Sterimol/B4: 9.63125  Sterimol/L: 17.9862 
 
 Surface and Volume Properties
  Accessible surface: 711.639  Positive charged surface: 465.387  Negative charged surface: 234.887  Volume: 424
  Hydrophobic surface: 606.814  Hydrophilic surface: 104.825
 
 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.