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MMsINC code: MMs03062987

Type: Ionized
Formula: C₁₉H₂₆ClN₄+

SMILES:

Clc1cc(-n2nc(c3CCNc23)C2[NH+](CCCC2)CC)c(cc1)C

InChI:

InChI=1/C19H25ClN4/c1-3-23-11-5-4-6-16(23)18-15-9-10-21-19(15)24(22-18)17-12-14(20)8-7-13(17)2/h7-8,12,16,21H,3-6,9-11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0285 kcal/mol

Physical Properties
Molecular Weight: 345.898 g/mol	logS: -3.80648	SlogP: 3.02739	Reactive groups: 0

Topological Properties
Globularity: 0.18676	Sterimol/B1: 2.52153	Sterimol/B2: 2.981	Sterimol/B3: 6.6735
Sterimol/B4: 8.37218	Sterimol/L: 15.3312

Surface and Volume Properties
Accessible surface: 589.011	Positive charged surface: 399.585	Negative charged surface: 189.426	Volume: 345.125
Hydrophobic surface: 528.672	Hydrophilic surface: 60.339

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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Parent related molecule:

MMs03062986
PUBCHEM-ZINC03734545