MMsINC Database Search


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MMsINC code: MMs00648833

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C21H23ClN2O3/c22-16-8-10-18(11-9-16)23-20(25)14-27-19-12-6-15(7-13-19)21(26)24-17-4-2-1-3-5-17/h6-13,17H,1-5,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0496 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.78325	SlogP: 4.42	Reactive groups: 0

Topological Properties
Globularity: 0.0190914	Sterimol/B1: 2.41697	Sterimol/B2: 3.57579	Sterimol/B3: 3.60402
Sterimol/B4: 6.55761	Sterimol/L: 23.718

Surface and Volume Properties
Accessible surface: 687.329	Positive charged surface: 401.671	Negative charged surface: 285.658	Volume: 364.25
Hydrophobic surface: 599.065	Hydrophilic surface: 88.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.