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PUBCHEM-ZINC06892491

 MMsINC code: MMs03893406
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(CC)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2cc(ccc2)C)cc1
InChI:   InChI=1/C23H25N3O2/c1-3-28-20-11-9-19(10-12-20)24-23(27)26-15-14-25-13-5-8-21(25)22(26)18-7-4-6-17(2)16-18/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.3485  SlogP: 5.19422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748778  Sterimol/B1: 3.57442  Sterimol/B2: 4.46067  Sterimol/B3: 6.01942
  Sterimol/B4: 6.42679  Sterimol/L: 17.6086 
 
 Surface and Volume Properties
  Accessible surface: 670.831  Positive charged surface: 434.926  Negative charged surface: 235.905  Volume: 376.5
  Hydrophobic surface: 589.856  Hydrophilic surface: 80.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.