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IFLAB-ZINC05256379

 MMsINC code: MMs02086017
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(OC)ccc1C1N(CCn2c1ccc2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3/c1-16-6-8-17(9-7-16)24-23(27)26-14-13-25-12-4-5-20(25)22(26)19-11-10-18(28-2)15-21(19)29-3/h4-12,15,22H,13-14H2,1-3H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.07167  SlogP: 4.81272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223857  Sterimol/B1: 4.39535  Sterimol/B2: 5.8783  Sterimol/B3: 6.18793
  Sterimol/B4: 6.83117  Sterimol/L: 15.962 
 
 Surface and Volume Properties
  Accessible surface: 670.943  Positive charged surface: 487.584  Negative charged surface: 183.359  Volume: 383
  Hydrophobic surface: 621.065  Hydrophilic surface: 49.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.