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CHEMDIV-ZINC06817684

 MMsINC code: MMs01041202
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)NC1(N=C2N(C=CC=C2)C1=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-29-18-11-5-15(6-12-18)14-22(21(28)26-13-3-2-4-19(26)24-22)25-20(27)16-7-9-17(23)10-8-16/h2-13H,14H2,1H3,(H,25,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=106.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.82574  SlogP: 3.34157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138341  Sterimol/B1: 2.7277  Sterimol/B2: 3.81419  Sterimol/B3: 4.35389
  Sterimol/B4: 10.6746  Sterimol/L: 15.2495 
 
 Surface and Volume Properties
  Accessible surface: 654.632  Positive charged surface: 342.271  Negative charged surface: 312.361  Volume: 368.5
  Hydrophobic surface: 583.233  Hydrophilic surface: 71.399
 
 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.