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IBS-ZINC02380662

 MMsINC code: MMs01847957
Type: Neutral
Formula: C22H21N3O2
SMILES:   O(C)c1ccc(Nc2nc3CC(CC(=O)c3cn2)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H21N3O2/c1-14-3-5-15(6-4-14)16-11-20-19(21(26)12-16)13-23-22(25-20)24-17-7-9-18(27-2)10-8-17/h3-10,13,16H,11-12H2,1-2H3,(H,23,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.26165  SlogP: 4.44989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309173  Sterimol/B1: 3.19016  Sterimol/B2: 3.85276  Sterimol/B3: 4.44154
  Sterimol/B4: 5.86296  Sterimol/L: 21.431 
 
 Surface and Volume Properties
  Accessible surface: 645.488  Positive charged surface: 430.603  Negative charged surface: 214.885  Volume: 351.125
  Hydrophobic surface: 548.155  Hydrophilic surface: 97.333
 
 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.