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IFLAB-ZINC05256331

 MMsINC code: MMs02085980
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(OC)cc1C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O4/c1-28-17-8-6-16(7-9-17)24-23(27)26-14-13-25-12-4-5-20(25)22(26)19-15-18(29-2)10-11-21(19)30-3/h4-12,15,22H,13-14H2,1-3H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.64813  SlogP: 4.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916364  Sterimol/B1: 3.54611  Sterimol/B2: 4.45212  Sterimol/B3: 4.7749
  Sterimol/B4: 7.39809  Sterimol/L: 19.044 
 
 Surface and Volume Properties
  Accessible surface: 668.567  Positive charged surface: 493.439  Negative charged surface: 175.127  Volume: 392.125
  Hydrophobic surface: 600.848  Hydrophilic surface: 67.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.