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COMGENEX-ZINC06869479

 MMsINC code: MMs01217835
Type: Neutral
Formula: C26H25N3O2
SMILES:   o1nc(nc1CCN(C(C)c1ccccc1)C(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-19-13-15-23(16-14-19)26(30)29(20(2)21-9-5-3-6-10-21)18-17-24-27-25(28-31-24)22-11-7-4-8-12-22/h3-16,20H,17-18H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.62227  SlogP: 5.58659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597783  Sterimol/B1: 3.10388  Sterimol/B2: 4.02431  Sterimol/B3: 4.27691
  Sterimol/B4: 9.65054  Sterimol/L: 20.0824 
 
 Surface and Volume Properties
  Accessible surface: 718.503  Positive charged surface: 393.101  Negative charged surface: 325.403  Volume: 411.625
  Hydrophobic surface: 627.757  Hydrophilic surface: 90.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.