MMsINC Database Search


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MMsINC code: MMs02579344

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)COc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H23ClN2O3/c22-18-8-4-5-9-19(18)24-20(25)14-27-17-12-10-15(11-13-17)21(26)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2166 kcal/mol

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

Topological Properties
Globularity: 0.0182123	Sterimol/B1: 3.01603	Sterimol/B2: 4.06668	Sterimol/B3: 4.19823
Sterimol/B4: 5.89642	Sterimol/L: 22.5333

Surface and Volume Properties
Accessible surface: 673.221	Positive charged surface: 400.281	Negative charged surface: 272.94	Volume: 363.125
Hydrophobic surface: 592.244	Hydrophilic surface: 80.977

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.