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IBS-ZINC01274196

 MMsINC code: MMs01765511
Type: Neutral
Formula: C23H26ClN4O2+
SMILES:   Clc1ccccc1C[N+](CCNC1=NC(=O)N2C(=C1)c1cc(O)ccc1CC2)(C)C
InChI:   InChI=1/C23H25ClN4O2/c1-28(2,15-17-5-3-4-6-20(17)24)12-10-25-22-14-21-19-13-18(29)8-7-16(19)9-11-27(21)23(30)26-22/h3-8,13-14H,9-12,15H2,1-2H3,(H-,25,26,29,30)/p+1

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Potential Energy
Epot(MMFF94)=119.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.94 g/mol  logS: -4.56015  SlogP: 3.90927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366979  Sterimol/B1: 2.68343  Sterimol/B2: 4.37023  Sterimol/B3: 5.60865
  Sterimol/B4: 6.00437  Sterimol/L: 20.9867 
 
 Surface and Volume Properties
  Accessible surface: 680.873  Positive charged surface: 439.957  Negative charged surface: 240.916  Volume: 399.75
  Hydrophobic surface: 514.267  Hydrophilic surface: 166.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.