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CHEMDIV-ZINC06877314

 MMsINC code: MMs01052586
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)C[NH+]2CCc3c(C2)cccc3)c(cc1)C
InChI:   InChI=1/C23H28ClN3O/c1-17-6-7-21(24)14-22(17)25-23(28)27-12-8-18(9-13-27)15-26-11-10-19-4-2-3-5-20(19)16-26/h2-7,14,18H,8-13,15-16H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -4.67094  SlogP: 3.79989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778947  Sterimol/B1: 2.42203  Sterimol/B2: 3.41174  Sterimol/B3: 4.97928
  Sterimol/B4: 7.71422  Sterimol/L: 19.8243 
 
 Surface and Volume Properties
  Accessible surface: 689.261  Positive charged surface: 444.645  Negative charged surface: 244.616  Volume: 397.75
  Hydrophobic surface: 643.559  Hydrophilic surface: 45.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01052585
CHEMDIV-ZINC06877314