MMsINC Database Search


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MMsINC code: MMs03951593

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.115 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -4.52468	SlogP: 3.63802	Reactive groups: 0

Topological Properties
Globularity: 0.0393017	Sterimol/B1: 2.16716	Sterimol/B2: 2.80686	Sterimol/B3: 4.11906
Sterimol/B4: 8.85679	Sterimol/L: 18.0816

Surface and Volume Properties
Accessible surface: 638.929	Positive charged surface: 385.222	Negative charged surface: 253.707	Volume: 349.125
Hydrophobic surface: 590.888	Hydrophilic surface: 48.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs03951594
VITASM-ZINC02770258