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ENAMINE-ZINC03462748

 MMsINC code: MMs01458095
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NC(CCc2ccccc2)C)C1=O)C
InChI:   InChI=1/C22H24ClN3O3/c1-15(12-13-16-8-4-3-5-9-16)24-19(27)14-26-20(28)22(2,25-21(26)29)17-10-6-7-11-18(17)23/h3-11,15H,12-14H2,1-2H3,(H,24,27)(H,25,29)/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.39481  SlogP: 3.55597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630778  Sterimol/B1: 1.969  Sterimol/B2: 3.54653  Sterimol/B3: 4.25896
  Sterimol/B4: 8.45774  Sterimol/L: 19.5077 
 
 Surface and Volume Properties
  Accessible surface: 684.808  Positive charged surface: 387.628  Negative charged surface: 297.18  Volume: 385.625
  Hydrophobic surface: 541.042  Hydrophilic surface: 143.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.