MMsINC Database Search


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MMsINC code: MMs01716157

Type: Neutral
Formula: C₂₁H₁₈ClNO

SMILES:

Clc1cc(ccc1)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18ClNO/c22-19-13-7-8-16(14-19)15-23-21(24)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,20H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5776 kcal/mol

Physical Properties
Molecular Weight: 335.834 g/mol	logS: -5.73713	SlogP: 5.0547	Reactive groups: 0

Topological Properties
Globularity: 0.137286	Sterimol/B1: 2.45004	Sterimol/B2: 3.48205	Sterimol/B3: 4.53578
Sterimol/B4: 8.09394	Sterimol/L: 16.1104

Surface and Volume Properties
Accessible surface: 604.061	Positive charged surface: 307.521	Negative charged surface: 296.54	Volume: 329.375
Hydrophobic surface: 568.274	Hydrophilic surface: 35.787

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