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IFLAB-ZINC05256275

 MMsINC code: MMs02085940
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccccc1NC(=O)N1CCn2c(ccc2)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O4/c1-28-19-9-5-4-7-17(19)24-23(27)26-14-13-25-12-6-8-18(25)22(26)16-10-11-20(29-2)21(15-16)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)=119.419 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: 0.180662  Sterimol/B1: 3.58155  Sterimol/B2: 5.81215  Sterimol/B3: 5.98509
  Sterimol/B4: 6.96257  Sterimol/L: 16.1579 
 
 Surface and Volume Properties
  Accessible surface: 692.664  Positive charged surface: 510.478  Negative charged surface: 182.186  Volume: 391.25
  Hydrophobic surface: 622.614  Hydrophilic surface: 70.05
 
 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.