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MMsINC code: MMs00388344

Type: Neutral
Formula: C₂₀H₂₄ClN₃+2

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C20H22ClN3/c1-14-2-4-15(5-3-14)13-24-10-8-16(9-11-24)20-22-18-7-6-17(21)12-19(18)23-20/h2-7,12,16H,8-11,13H2,1H3,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8358 kcal/mol

Physical Properties
Molecular Weight: 341.886 g/mol	logS: -4.92359	SlogP: 3.17272	Reactive groups: 0

Topological Properties
Globularity: 0.064898	Sterimol/B1: 2.39156	Sterimol/B2: 3.18669	Sterimol/B3: 4.18521
Sterimol/B4: 6.62527	Sterimol/L: 20.132

Surface and Volume Properties
Accessible surface: 626.371	Positive charged surface: 405.695	Negative charged surface: 220.676	Volume: 343
Hydrophobic surface: 548.032	Hydrophilic surface: 78.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00388345
ASINEX-ZINC04861731