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CHEMDIV-ZINC05011103

 MMsINC code: MMs00978801
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(ccc2)C)c(OC)cc1
InChI:   InChI=1/C20H21ClN2O2/c1-13-5-3-6-14(11-13)19-22-10-4-7-16(22)20(24)23(19)17-12-15(21)8-9-18(17)25-2/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.98731  SlogP: 4.26232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390176  Sterimol/B1: 2.19549  Sterimol/B2: 3.43054  Sterimol/B3: 7.5288
  Sterimol/B4: 10.0609  Sterimol/L: 12.0807 
 
 Surface and Volume Properties
  Accessible surface: 573.92  Positive charged surface: 360.534  Negative charged surface: 213.386  Volume: 335.5
  Hydrophobic surface: 530.284  Hydrophilic surface: 43.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.