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CHEMDIV-ZINC04791796

 MMsINC code: MMs00956406
Type: Ionized
Formula: C22H30ClN4O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)Nc2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C22H29ClN4O2/c1-17-4-5-18(23)16-21(17)27-14-12-26(13-15-27)11-3-10-24-22(28)25-19-6-8-20(29-2)9-7-19/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -4.31919  SlogP: 2.57372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313095  Sterimol/B1: 2.41707  Sterimol/B2: 2.43484  Sterimol/B3: 5.26546
  Sterimol/B4: 6.6157  Sterimol/L: 25.5744 
 
 Surface and Volume Properties
  Accessible surface: 742.008  Positive charged surface: 511.719  Negative charged surface: 230.289  Volume: 416.625
  Hydrophobic surface: 634.646  Hydrophilic surface: 107.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00956405
CHEMDIV-ZINC04791796