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CHEMDIV-ZINC05055193

 MMsINC code: MMs00984205
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NC(CCc2ccccc2)C)-c2c1cccc2
InChI:   InChI=1/C22H23N3O2/c1-16(11-12-17-7-3-2-4-8-17)24-21(26)14-25-22-18(13-23-25)15-27-20-10-6-5-9-19(20)22/h2-10,13,16H,11-12,14-15H2,1H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.81381  SlogP: 4.11277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674505  Sterimol/B1: 1.969  Sterimol/B2: 2.78685  Sterimol/B3: 4.82658
  Sterimol/B4: 9.84525  Sterimol/L: 17.6013 
 
 Surface and Volume Properties
  Accessible surface: 644.549  Positive charged surface: 414.216  Negative charged surface: 230.333  Volume: 361.625
  Hydrophobic surface: 551.171  Hydrophilic surface: 93.378
 
 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.