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MMsINC code: MMs02269211

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH2+]CC(C)C)c(O)cc3)c2cc1

InChI:

InChI=1/C20H22ClN3O/c1-13(2)11-22-12-14-9-16(4-6-20(14)25)24-18-7-8-23-19-10-15(21)3-5-17(18)19/h3-10,13,22,25H,11-12H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4005 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.41294	SlogP: 4.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0323766	Sterimol/B1: 2.2364	Sterimol/B2: 3.99863	Sterimol/B3: 4.26408
Sterimol/B4: 5.52111	Sterimol/L: 20.4767

Surface and Volume Properties
Accessible surface: 640.298	Positive charged surface: 407.887	Negative charged surface: 227.752	Volume: 351
Hydrophobic surface: 523.607	Hydrophilic surface: 116.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02269210
NCID-ZINC01621260