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COMGENEX-ZINC04754868

 MMsINC code: MMs01158120
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(Nc1ccc(cc1)C)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H23N3O/c1-17-10-12-20(13-11-17)26-23(28)15-21(19-8-4-3-5-9-19)22-16-25-24-18(2)7-6-14-27(22)24/h3-14,16,21H,15H2,1-2H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.81535  SlogP: 5.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107173  Sterimol/B1: 3.27898  Sterimol/B2: 4.00497  Sterimol/B3: 5.18339
  Sterimol/B4: 6.76482  Sterimol/L: 19.1878 
 
 Surface and Volume Properties
  Accessible surface: 676.973  Positive charged surface: 411.968  Negative charged surface: 265.005  Volume: 376.625
  Hydrophobic surface: 632.812  Hydrophilic surface: 44.161
 
 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.