MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00714467

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(OC(C(=O)NCCCCc2ccccc2)C)ccc1

InChI:

InChI=1/C19H22ClNO2/c1-15(23-18-12-7-11-17(20)14-18)19(22)21-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1111 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.21569	SlogP: 4.24637	Reactive groups: 0

Topological Properties
Globularity: 0.0399031	Sterimol/B1: 2.09552	Sterimol/B2: 2.56576	Sterimol/B3: 5.32124
Sterimol/B4: 5.48206	Sterimol/L: 20.8473

Surface and Volume Properties
Accessible surface: 643.474	Positive charged surface: 363.496	Negative charged surface: 279.978	Volume: 329.375
Hydrophobic surface: 573.566	Hydrophilic surface: 69.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.