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IBS-ZINC05274284

 MMsINC code: MMs01936664
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)c2nc(c3c(n2)CC(CC3=O)c2occc2)C)ccc1
InChI:   InChI=1/C23H23ClN4O2/c1-15-22-19(12-16(13-20(22)29)21-6-3-11-30-21)26-23(25-15)28-9-7-27(8-10-28)18-5-2-4-17(24)14-18/h2-6,11,14,16H,7-10,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=172.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -5.71428  SlogP: 4.27069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376815  Sterimol/B1: 2.07892  Sterimol/B2: 2.78436  Sterimol/B3: 4.76402
  Sterimol/B4: 8.92171  Sterimol/L: 20.1289 
 
 Surface and Volume Properties
  Accessible surface: 690.382  Positive charged surface: 416.796  Negative charged surface: 273.586  Volume: 391.375
  Hydrophobic surface: 615.546  Hydrophilic surface: 74.836
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.