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CHEMDIV-ZINC04171800

 MMsINC code: MMs00930592
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(N2OC3C(C2c2ccc(N(C)C)cc2)C(=O)N(CC)C3=O)cc1
InChI:   InChI=1/C21H22ClN3O3/c1-4-24-20(26)17-18(13-5-9-15(10-6-13)23(2)3)25(28-19(17)21(24)27)16-11-7-14(22)8-12-16/h5-12,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.59477  SlogP: 3.3679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204756  Sterimol/B1: 2.05851  Sterimol/B2: 2.83634  Sterimol/B3: 6.15772
  Sterimol/B4: 11.4238  Sterimol/L: 14.1103 
 
 Surface and Volume Properties
  Accessible surface: 619.793  Positive charged surface: 394.385  Negative charged surface: 225.408  Volume: 366.125
  Hydrophobic surface: 528.733  Hydrophilic surface: 91.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.