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IBS-ZINC06624498

 MMsINC code: MMs01958597
Type: Ionized
Formula: C21H21ClN3O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(CCC)C1=O)cccc2
InChI:   InChI=1/C21H20ClN3O/c1-2-11-25-18-6-4-3-5-16(18)21(20(25)26)19-14(9-10-23-21)15-12-13(22)7-8-17(15)24-19/h3-8,12,23-24H,2,9-11H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -5.00379  SlogP: 3.25247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269355  Sterimol/B1: 2.51075  Sterimol/B2: 3.32195  Sterimol/B3: 6.44542
  Sterimol/B4: 7.28484  Sterimol/L: 16.0177 
 
 Surface and Volume Properties
  Accessible surface: 604.76  Positive charged surface: 362.244  Negative charged surface: 237.301  Volume: 350.125
  Hydrophobic surface: 515.244  Hydrophilic surface: 89.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01958596
IBS-ZINC06624498