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IBS-ZINC05347646

 MMsINC code: MMs01942627
Type: Neutral
Formula: C21H18ClN3O4
SMILES:   Clc1ccc(cc1)-c1n2c(c3N(C)C(=O)N(C)C(=O)c13)C(OCC2)c1occc1
InChI:   InChI=1/C21H18ClN3O4/c1-23-17-15(20(26)24(2)21(23)27)16(12-5-7-13(22)8-6-12)25-9-11-29-19(18(17)25)14-4-3-10-28-14/h3-8,10,19H,9,11H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -5.13005  SlogP: 4.5248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111069  Sterimol/B1: 2.47566  Sterimol/B2: 5.27096  Sterimol/B3: 5.677
  Sterimol/B4: 7.01546  Sterimol/L: 16.9197 
 
 Surface and Volume Properties
  Accessible surface: 602.431  Positive charged surface: 358.166  Negative charged surface: 244.265  Volume: 359.875
  Hydrophobic surface: 520.57  Hydrophilic surface: 81.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.