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PUBCHEM-ZINC04382130

 MMsINC code: MMs03118166
Type: Neutral
Formula: C23H27N3O2
SMILES:   O1C(CN(CC1C)C(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C)C
InChI:   InChI=1/C23H27N3O2/c1-16-8-7-11-26-21(13-24-23(16)26)20(19-9-5-4-6-10-19)12-22(27)25-14-17(2)28-18(3)15-25/h4-11,13,17-18,20H,12,14-15H2,1-3H3/t17-,18+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.35748  SlogP: 3.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119636  Sterimol/B1: 3.02968  Sterimol/B2: 4.56682  Sterimol/B3: 4.7309
  Sterimol/B4: 8.65517  Sterimol/L: 17.5676 
 
 Surface and Volume Properties
  Accessible surface: 670.593  Positive charged surface: 450.377  Negative charged surface: 220.216  Volume: 381
  Hydrophobic surface: 586.495  Hydrophilic surface: 84.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.