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CHEMBLOCK-ZINC06668552

 MMsINC code: MMs00582800
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(c2cc(ccc2N1C)C(C(=O)NC1CC1)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C26H25N3O2/c1-28-22-16-13-20(17-23(22)29(2)25(28)31)26(18-9-5-3-6-10-18,19-11-7-4-8-12-19)24(30)27-21-14-15-21/h3-13,16-17,21H,14-15H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.43947  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333469  Sterimol/B1: 4.70692  Sterimol/B2: 5.03153  Sterimol/B3: 6.49238
  Sterimol/B4: 7.12853  Sterimol/L: 14.8607 
 
 Surface and Volume Properties
  Accessible surface: 680.105  Positive charged surface: 457.612  Negative charged surface: 222.493  Volume: 409
  Hydrophobic surface: 579.686  Hydrophilic surface: 100.419
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.