MMsINC Database Search


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MMsINC code: MMs00534021

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H22ClNO2/c1-2-3-14-23-18-10-6-16(7-11-18)19(22)21-13-12-15-4-8-17(20)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8385 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.18925	SlogP: 4.49137	Reactive groups: 0

Topological Properties
Globularity: 0.0239037	Sterimol/B1: 2.4848	Sterimol/B2: 3.61775	Sterimol/B3: 3.61879
Sterimol/B4: 6.36824	Sterimol/L: 22.6384

Surface and Volume Properties
Accessible surface: 642.526	Positive charged surface: 376.133	Negative charged surface: 266.393	Volume: 331.625
Hydrophobic surface: 568.66	Hydrophilic surface: 73.866

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.