MMsINC Database Search


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MMsINC code: MMs01938940

Type: Ionized
Formula: C₁₆H₂₁ClN₃O₂+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C16H20ClN3O2/c17-13-2-3-14-12(10-13)11-15(19-14)16(21)18-4-1-5-20-6-8-22-9-7-20/h2-3,10-11,19H,1,4-9H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6459 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -3.07487	SlogP: 0.8563	Reactive groups: 0

Topological Properties
Globularity: 0.0346904	Sterimol/B1: 2.48641	Sterimol/B2: 3.99772	Sterimol/B3: 4.4324
Sterimol/B4: 4.80014	Sterimol/L: 19.5572

Surface and Volume Properties
Accessible surface: 586.153	Positive charged surface: 383.306	Negative charged surface: 197.369	Volume: 306.75
Hydrophobic surface: 478.148	Hydrophilic surface: 108.005

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:

MMs01938939
IBS-ZINC05323110