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CHEMDIV-ZINC04920911

 MMsINC code: MMs00967711
Type: Neutral
Formula: C20H21Cl2N3O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(C)C)cc2)ccc1Cl
InChI:   InChI=1/C20H21Cl2N3O/c1-23(2)14-7-5-13(6-8-14)19-24-11-3-4-18(24)20(26)25(19)15-9-10-16(21)17(22)12-15/h5-10,12,18-19H,3-4,11H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.314 g/mol  logS: -5.12471  SlogP: 4.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115869  Sterimol/B1: 3.17154  Sterimol/B2: 5.25217  Sterimol/B3: 6.49128
  Sterimol/B4: 6.99828  Sterimol/L: 14.012 
 
 Surface and Volume Properties
  Accessible surface: 614.199  Positive charged surface: 364.409  Negative charged surface: 249.789  Volume: 354.875
  Hydrophobic surface: 587.521  Hydrophilic surface: 26.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.