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IFLAB-ZINC04854219

 MMsINC code: MMs02066585
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)N2CCn3c(ccc3)C2c2ccccc2)cc1OC
InChI:   InChI=1/C23H25N3O4/c1-28-19-14-17(15-20(29-2)22(19)30-3)24-23(27)26-13-12-25-11-7-10-18(25)21(26)16-8-5-4-6-9-16/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.825 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: 0.0914746  Sterimol/B1: 2.11992  Sterimol/B2: 3.70964  Sterimol/B3: 4.70641
  Sterimol/B4: 9.27431  Sterimol/L: 17.0494 
 
 Surface and Volume Properties
  Accessible surface: 691.905  Positive charged surface: 511.316  Negative charged surface: 180.589  Volume: 392.125
  Hydrophobic surface: 626.191  Hydrophilic surface: 65.714
 
 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.