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COMGENEX-ZINC06712998

 MMsINC code: MMs01192207
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCc1ccncc1)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H27N3O/c1-3-29-18-24(22-6-4-5-7-25(22)29)23(21-10-8-19(2)9-11-21)16-26(30)28-17-20-12-14-27-15-13-20/h4-15,18,23H,3,16-17H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -4.61166  SlogP: 5.73582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190335  Sterimol/B1: 2.40359  Sterimol/B2: 3.03202  Sterimol/B3: 8.2938
  Sterimol/B4: 10.1766  Sterimol/L: 17.0029 
 
 Surface and Volume Properties
  Accessible surface: 729.974  Positive charged surface: 490.314  Negative charged surface: 234.55  Volume: 410.125
  Hydrophobic surface: 649.743  Hydrophilic surface: 80.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.