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MMsINC code: MMs01954539

Type: Ionized
Formula: C₂₂H₂₅ClN₃O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(=O)c2c3cc(ccc3[nH]c2)C)c(cc1)C

InChI:

InChI=1/C22H24ClN3O/c1-15-3-6-20-18(11-15)19(13-24-20)22(27)14-25-7-9-26(10-8-25)21-12-17(23)5-4-16(21)2/h3-6,11-13,24H,7-10,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.859 kcal/mol

Physical Properties
Molecular Weight: 382.915 g/mol	logS: -5.09246	SlogP: 3.02594	Reactive groups: 0

Topological Properties
Globularity: 0.0577954	Sterimol/B1: 2.1825	Sterimol/B2: 3.43156	Sterimol/B3: 4.77613
Sterimol/B4: 7.45544	Sterimol/L: 19.677

Surface and Volume Properties
Accessible surface: 668.016	Positive charged surface: 403.431	Negative charged surface: 258.797	Volume: 379
Hydrophobic surface: 569.973	Hydrophilic surface: 98.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01954538
IBS-ZINC05516336