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MMsINC code: MMs03064096

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(C)c(cc1OC)C

InChI:

InChI=1/C20H21ClN2O/c1-11-8-16(18(24-3)9-12(11)2)19-20-14(6-7-22-19)15-10-13(21)4-5-17(15)23-20/h4-5,8-10,19,22-23H,6-7H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6559 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -5.22809	SlogP: 3.75111	Reactive groups: 0

Topological Properties
Globularity: 0.167163	Sterimol/B1: 2.33268	Sterimol/B2: 2.34527	Sterimol/B3: 5.78253
Sterimol/B4: 7.87146	Sterimol/L: 16.2884

Surface and Volume Properties
Accessible surface: 602.511	Positive charged surface: 397.767	Negative charged surface: 199.601	Volume: 337
Hydrophobic surface: 547.362	Hydrophilic surface: 55.149

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

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:

MMs03064095
PUBCHEM-ZINC03736665