MMsINC Database Search


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MMsINC code: MMs03951594

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₂+

SMILES:

Clc1ccc(OCC(=O)N2CC[NH+](CC2)Cc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H23ClN2O2/c1-16-3-2-4-17(13-16)14-22-9-11-23(12-10-22)20(24)15-25-19-7-5-18(21)6-8-19/h2-8,13H,9-12,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7823 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -4.50029	SlogP: 2.22092	Reactive groups: 0

Topological Properties
Globularity: 0.0437132	Sterimol/B1: 2.21651	Sterimol/B2: 2.62949	Sterimol/B3: 4.59296
Sterimol/B4: 8.64534	Sterimol/L: 18.6104

Surface and Volume Properties
Accessible surface: 653.479	Positive charged surface: 406.401	Negative charged surface: 247.078	Volume: 357.125
Hydrophobic surface: 588.141	Hydrophilic surface: 65.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03951593
VITASM-ZINC02770258