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CHEMDIV-ZINC06917862

MMsINC code: MMs01062055

Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NC(C)C)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C26H25N3O/c1-16(2)27-26(30)21-11-12-22-23(15-21)29-25(20-10-6-8-18(4)14-20)24(28-22)19-9-5-7-17(3)13-19/h5-16H,1-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=162.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -7.22283  SlogP: 5.71884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024556  Sterimol/B1: 2.08967  Sterimol/B2: 2.84883  Sterimol/B3: 3.59411
  Sterimol/B4: 11.7608  Sterimol/L: 18.4598 
 
 Surface and Volume Properties
  Accessible surface: 709.038  Positive charged surface: 430.035  Negative charged surface: 273.929  Volume: 400.75
  Hydrophobic surface: 592.436  Hydrophilic surface: 116.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.