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CHEMDIV-ZINC04733314

 MMsINC code: MMs00945715
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCCC1)c1cccnc1
InChI:   InChI=1/C22H25N3O4/c1-24-20(14-7-6-8-23-13-14)19(22(27)25-9-4-5-10-25)15-11-17(28-2)18(29-3)12-16(15)21(24)26/h6-8,11-13,19-20H,4-5,9-10H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -2.71293  SlogP: 2.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342785  Sterimol/B1: 2.12438  Sterimol/B2: 3.36838  Sterimol/B3: 7.48315
  Sterimol/B4: 8.02491  Sterimol/L: 15.2178 
 
 Surface and Volume Properties
  Accessible surface: 643.46  Positive charged surface: 505.859  Negative charged surface: 137.601  Volume: 375.25
  Hydrophobic surface: 561.892  Hydrophilic surface: 81.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.