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MMsINC code: MMs01235472

Type: Neutral
Formula: C₂₂H₂₁ClN₃+

SMILES:

Clc1ccc(cc1)C(Nc1[nH+]ccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H20ClN3/c1-14-11-12-24-20(13-14)26-22(16-7-9-17(23)10-8-16)21-15(2)25-19-6-4-3-5-18(19)21/h3-13,22,25H,1-2H3,(H,24,26)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1833 kcal/mol

Physical Properties
Molecular Weight: 362.884 g/mol	logS: -5.55737	SlogP: 5.54924	Reactive groups: 0

Topological Properties
Globularity: 0.300768	Sterimol/B1: 4.74223	Sterimol/B2: 5.72149	Sterimol/B3: 6.11763
Sterimol/B4: 6.3653	Sterimol/L: 15.1024

Surface and Volume Properties
Accessible surface: 629.391	Positive charged surface: 358.827	Negative charged surface: 267.179	Volume: 360.5
Hydrophobic surface: 546.971	Hydrophilic surface: 82.42

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

MMs01235473
ENAMINE-ZINC00723818