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IFLAB-ZINC02707561

 MMsINC code: MMs01997413
Type: Neutral
Formula: C18H20ClN4+
SMILES:   Clc1ccc(N2CCN(CC2)c2[nH+]c3c(n2C)cccc3)cc1
InChI:   InChI=1/C18H19ClN4/c1-21-17-5-3-2-4-16(17)20-18(21)23-12-10-22(11-13-23)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.839 g/mol  logS: -4.80823  SlogP: 3.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871787  Sterimol/B1: 1.969  Sterimol/B2: 3.63812  Sterimol/B3: 4.72329
  Sterimol/B4: 7.10621  Sterimol/L: 18.3014 
 
 Surface and Volume Properties
  Accessible surface: 574.671  Positive charged surface: 370.249  Negative charged surface: 204.422  Volume: 320.375
  Hydrophobic surface: 510.398  Hydrophilic surface: 64.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01997414
IFLAB-ZINC02707561