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MMsINC code: MMs03024524

Type: Ionized
Formula: C₁₇H₂₃ClN₃+

SMILES:

Clc1cc2nccc(NCC3CC[NH+](CC3)CC)c2cc1

InChI:

InChI=1/C17H22ClN3/c1-2-21-9-6-13(7-10-21)12-20-16-5-8-19-17-11-14(18)3-4-15(16)17/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2108 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -3.33359	SlogP: 2.6149	Reactive groups: 0

Topological Properties
Globularity: 0.0517771	Sterimol/B1: 2.40162	Sterimol/B2: 3.82352	Sterimol/B3: 4.53254
Sterimol/B4: 6.22896	Sterimol/L: 17.0455

Surface and Volume Properties
Accessible surface: 563.303	Positive charged surface: 383.109	Negative charged surface: 174.684	Volume: 306.375
Hydrophobic surface: 486.319	Hydrophilic surface: 76.984

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:

MMs03024523
PUBCHEM-ZINC03622079