MMsINC Database Search


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MMsINC code: MMs01038328

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)Cc1occc1

InChI:

InChI=1/C20H18ClNO3/c1-24-18-8-3-6-16(12-18)20(23)22(14-19-9-4-10-25-19)13-15-5-2-7-17(21)11-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7839 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.49706	SlogP: 5.317	Reactive groups: 0

Topological Properties
Globularity: 0.0959243	Sterimol/B1: 3.33591	Sterimol/B2: 4.55967	Sterimol/B3: 4.9872
Sterimol/B4: 9.11854	Sterimol/L: 13.8281

Surface and Volume Properties
Accessible surface: 596.748	Positive charged surface: 310.672	Negative charged surface: 286.077	Volume: 333.625
Hydrophobic surface: 545.162	Hydrophilic surface: 51.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.