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MMsINC code: MMs02622921

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1N1CCCCC1

InChI:

InChI=1/C21H25ClN2O2/c1-2-14-26-18-9-6-16(7-10-18)21(25)23-17-8-11-20(19(22)15-17)24-12-4-3-5-13-24/h6-11,15H,2-5,12-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.154 kcal/mol

Physical Properties
Molecular Weight: 372.896 g/mol	logS: -5.35008	SlogP: 5.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0206499	Sterimol/B1: 3.43354	Sterimol/B2: 3.5624	Sterimol/B3: 3.68033
Sterimol/B4: 5.88276	Sterimol/L: 22.5637

Surface and Volume Properties
Accessible surface: 668.376	Positive charged surface: 430.296	Negative charged surface: 238.08	Volume: 362.75
Hydrophobic surface: 594.009	Hydrophilic surface: 74.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.