MMsINC Database Search


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MMsINC code: MMs02842051

Type: Ionized
Formula: C₁₈H₂₃ClN₃+

SMILES:

Clc1cc2N(c3c(NCc2cc1)cccc3)CCC[NH+](C)C

InChI:

InChI=1/C18H22ClN3/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)20-13-14-8-9-15(19)12-18(14)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3748 kcal/mol

Physical Properties
Molecular Weight: 316.856 g/mol	logS: -3.86457	SlogP: 3.2046	Reactive groups: 0

Topological Properties
Globularity: 0.171526	Sterimol/B1: 3.48949	Sterimol/B2: 4.45255	Sterimol/B3: 4.52892
Sterimol/B4: 8.17377	Sterimol/L: 12.7115

Surface and Volume Properties
Accessible surface: 582.234	Positive charged surface: 401.945	Negative charged surface: 180.289	Volume: 322.5
Hydrophobic surface: 492.33	Hydrophilic surface: 89.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02842050
PUBCHEM-ZINC01999707