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IFLAB-ZINC05256179

 MMsINC code: MMs02085858
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O4/c1-28-17-8-6-16(7-9-17)22-20-5-4-12-25(20)13-14-26(22)23(27)24-19-11-10-18(29-2)15-21(19)30-3/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)=133.082 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: 0.105003  Sterimol/B1: 2.15578  Sterimol/B2: 2.55199  Sterimol/B3: 5.85252
  Sterimol/B4: 11.3066  Sterimol/L: 16.6238 
 
 Surface and Volume Properties
  Accessible surface: 677.796  Positive charged surface: 522.471  Negative charged surface: 155.325  Volume: 389
  Hydrophobic surface: 619.006  Hydrophilic surface: 58.79
 
 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.