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CHEMDIV-ZINC05004832

 MMsINC code: MMs00977730
Type: Neutral
Formula: C22H21N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NC(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C22H21N3O3/c1-15(11-12-16-7-3-2-4-8-16)24-20(26)14-25-21-17-9-5-6-10-19(17)28-22(27)18(21)13-23-25/h2-10,13,15H,11-12,14H2,1H3,(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.52133  SlogP: 3.48657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600549  Sterimol/B1: 2.31751  Sterimol/B2: 3.07047  Sterimol/B3: 5.61661
  Sterimol/B4: 7.93621  Sterimol/L: 18.7611 
 
 Surface and Volume Properties
  Accessible surface: 647.113  Positive charged surface: 380.652  Negative charged surface: 266.461  Volume: 360.75
  Hydrophobic surface: 511.421  Hydrophilic surface: 135.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.