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COMGENEX-ZINC06709397

 MMsINC code: MMs01190512
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C(N1CCCC1)c1n(c2c(c1)cc(NC(=O)CC(C)C)cc2)Cc1cc(ccc1)C
InChI:   InChI=1/C26H31N3O2/c1-18(2)13-25(30)27-22-9-10-23-21(15-22)16-24(26(31)28-11-4-5-12-28)29(23)17-20-8-6-7-19(3)14-20/h6-10,14-16,18H,4-5,11-13,17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.99771  SlogP: 5.48502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580107  Sterimol/B1: 2.35565  Sterimol/B2: 3.4198  Sterimol/B3: 4.40981
  Sterimol/B4: 11.715  Sterimol/L: 19.1782 
 
 Surface and Volume Properties
  Accessible surface: 745.021  Positive charged surface: 503.574  Negative charged surface: 235.676  Volume: 427.625
  Hydrophobic surface: 636.797  Hydrophilic surface: 108.224
 
 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.