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ENAMINE-ZINC03460992

 MMsINC code: MMs01457133
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C
InChI:   InChI=1/C20H20ClN3O3/c1-13-6-8-15(9-7-13)20(2)18(26)24(19(27)23-20)12-17(25)22-11-14-4-3-5-16(21)10-14/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.27828  SlogP: 3.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722958  Sterimol/B1: 2.12889  Sterimol/B2: 3.83398  Sterimol/B3: 4.22136
  Sterimol/B4: 8.49469  Sterimol/L: 18.1153 
 
 Surface and Volume Properties
  Accessible surface: 660.157  Positive charged surface: 355.961  Negative charged surface: 304.196  Volume: 353.625
  Hydrophobic surface: 512.135  Hydrophilic surface: 148.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.