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IFLAB-ZINC05256265

 MMsINC code: MMs02085932
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(ccc1OC)C1N(CCn2c1ccc2)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C23H25N3O3/c1-16-6-4-7-18(14-16)24-23(27)26-13-12-25-11-5-8-19(25)22(26)17-9-10-20(28-2)21(15-17)29-3/h4-11,14-15,22H,12-13H2,1-3H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8592 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: 0.145827  Sterimol/B1: 3.81951  Sterimol/B2: 5.2509  Sterimol/B3: 6.27743
  Sterimol/B4: 6.94025  Sterimol/L: 17.168 
 
 Surface and Volume Properties
  Accessible surface: 674.024  Positive charged surface: 474.03  Negative charged surface: 199.993  Volume: 384.375
  Hydrophobic surface: 607.221  Hydrophilic surface: 66.803
 
 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.