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PUBCHEM-ZINC05274547

 MMsINC code: MMs03229546
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC2CC(=O)N(C2=O)c2ccccc2C)cc1
InChI:   InChI=1/C22H23N3O3/c1-14-5-3-4-6-20(14)25-21(26)12-19(22(25)27)23-10-9-15-13-24-18-8-7-16(28-2)11-17(15)18/h3-8,11,13,19,23-24H,9-10,12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.99611  SlogP: 2.94909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576229  Sterimol/B1: 2.23354  Sterimol/B2: 4.31814  Sterimol/B3: 5.78175
  Sterimol/B4: 6.1257  Sterimol/L: 19.4819 
 
 Surface and Volume Properties
  Accessible surface: 664.389  Positive charged surface: 421.063  Negative charged surface: 238.932  Volume: 366.5
  Hydrophobic surface: 531.812  Hydrophilic surface: 132.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.