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MMsINC code: MMs01225050

Type: Neutral
Formula: C₂₁H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-14-20(17-6-2-3-7-18(17)24-14)21(15-9-11-16(22)12-10-15)25-19-8-4-5-13-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5395 kcal/mol

Physical Properties
Molecular Weight: 348.857 g/mol	logS: -5.08345	SlogP: 5.24082	Reactive groups: 0

Topological Properties
Globularity: 0.367186	Sterimol/B1: 2.19869	Sterimol/B2: 5.42653	Sterimol/B3: 6.66383
Sterimol/B4: 8.18513	Sterimol/L: 14.6797

Surface and Volume Properties
Accessible surface: 599.098	Positive charged surface: 332.282	Negative charged surface: 263.738	Volume: 345.5
Hydrophobic surface: 516.104	Hydrophilic surface: 82.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01225051
ENAMINE-ZINC00134638