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MMsINC code: MMs01015743

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1cc(ccc1)CNc1[nH+]c2c(n1CC=C)cccc2

InChI:

InChI=1/C17H16ClN3/c1-2-10-21-16-9-4-3-8-15(16)20-17(21)19-12-13-6-5-7-14(18)11-13/h2-9,11H,1,10,12H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.40405 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -5.07082	SlogP: 4.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0766158	Sterimol/B1: 2.11543	Sterimol/B2: 3.76697	Sterimol/B3: 4.11716
Sterimol/B4: 8.5878	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 560.148	Positive charged surface: 308.063	Negative charged surface: 252.085	Volume: 297.25
Hydrophobic surface: 457.636	Hydrophilic surface: 102.512

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

MMs01015744
CHEMDIV-ZINC06752542