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CHEMDIV-ZINC06780576

 MMsINC code: MMs01021273
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1cc2N(CC(Oc2cc1)C)C(=O)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C19H20ClN3O3/c1-13-12-23(16-9-15(20)4-5-17(16)26-13)19(25)7-6-18(24)22-11-14-3-2-8-21-10-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -3.18787  SlogP: 3.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311501  Sterimol/B1: 2.10276  Sterimol/B2: 3.45304  Sterimol/B3: 3.93297
  Sterimol/B4: 10.145  Sterimol/L: 19.2202 
 
 Surface and Volume Properties
  Accessible surface: 654.302  Positive charged surface: 415.661  Negative charged surface: 238.64  Volume: 342.5
  Hydrophobic surface: 534.297  Hydrophilic surface: 120.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.