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PUBCHEM-ZINC05957860

 MMsINC code: MMs03460632
Type: Ionized
Formula: C18H20ClN4O+
SMILES:   Clc1c2c(nc3c(cccc3C(=O)NCC[NH+](C)C)c2N)ccc1
InChI:   InChI=1/C18H19ClN4O/c1-23(2)10-9-21-18(24)12-6-3-5-11-16(20)15-13(19)7-4-8-14(15)22-17(11)12/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -4.2949  SlogP: 1.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415217  Sterimol/B1: 2.45626  Sterimol/B2: 4.48743  Sterimol/B3: 6.18887
  Sterimol/B4: 6.26523  Sterimol/L: 16.3839 
 
 Surface and Volume Properties
  Accessible surface: 580.991  Positive charged surface: 380.621  Negative charged surface: 190.072  Volume: 324.625
  Hydrophobic surface: 438.878  Hydrophilic surface: 142.113
 
 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:


MMs03460631
PUBCHEM-ZINC05957860