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COMGENEX-ZINC04381248

 MMsINC code: MMs01135491
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(Nc1cc(C)c(cc1)C)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O/c1-17-11-12-29-24(16-27-25(29)13-17)23(22-8-6-5-7-19(22)3)15-26(30)28-21-10-9-18(2)20(4)14-21/h5-14,16,23H,15H2,1-4H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.07664  SlogP: 5.85666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111253  Sterimol/B1: 2.2236  Sterimol/B2: 4.33827  Sterimol/B3: 4.37087
  Sterimol/B4: 9.54742  Sterimol/L: 19.0104 
 
 Surface and Volume Properties
  Accessible surface: 701.81  Positive charged surface: 437.562  Negative charged surface: 264.248  Volume: 406
  Hydrophobic surface: 655.872  Hydrophilic surface: 45.938
 
 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.