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CHEMBLOCK-ZINC01432710

MMsINC code: MMs00524600

Type: Ionized
Formula: C22H20ClN4O2+
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2nc3n(CC[NH+](C3)Cc3occc3)c2cc1
InChI:   InChI=1/C22H19ClN4O2/c23-16-5-3-15(4-6-16)22(28)24-17-7-8-20-19(12-17)25-21-14-26(9-10-27(20)21)13-18-2-1-11-29-18/h1-8,11-12H,9-10,13-14H2,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.881 g/mol  logS: -5.75006  SlogP: 3.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192028  Sterimol/B1: 2.42959  Sterimol/B2: 2.80274  Sterimol/B3: 4.0242
  Sterimol/B4: 7.30346  Sterimol/L: 22.0562 
 
 Surface and Volume Properties
  Accessible surface: 685.14  Positive charged surface: 376.786  Negative charged surface: 308.354  Volume: 380.625
  Hydrophobic surface: 586.842  Hydrophilic surface: 98.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00524599
CHEMBLOCK-ZINC01432710