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CHEMDIV-ZINC06819576

 MMsINC code: MMs01043112
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2cc(ccc2)CC)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O2/c1-4-17-7-6-8-19(12-17)25(5-2)22(27)14-26-23-18(13-24-26)15-28-21-10-9-16(3)11-20(21)23/h6-13H,4-5,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.9636  SlogP: 4.89919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293944  Sterimol/B1: 2.21426  Sterimol/B2: 2.63794  Sterimol/B3: 7.63035
  Sterimol/B4: 7.79122  Sterimol/L: 14.462 
 
 Surface and Volume Properties
  Accessible surface: 623.774  Positive charged surface: 414.381  Negative charged surface: 209.394  Volume: 379.375
  Hydrophobic surface: 518.047  Hydrophilic surface: 105.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.