MMsINC Database Search


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

MMsINC code: MMs02020821

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)NCc2cc3cc([nH]c3cc2)C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-12-8-14-9-13(2-7-17(14)21-12)10-20-18(22)11-23-16-5-3-15(19)4-6-16/h2-9,21H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3012 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.71331	SlogP: 4.09132	Reactive groups: 0

Topological Properties
Globularity: 0.0428444	Sterimol/B1: 2.599	Sterimol/B2: 3.14323	Sterimol/B3: 4.53973
Sterimol/B4: 6.17155	Sterimol/L: 20.2883

Surface and Volume Properties
Accessible surface: 613.284	Positive charged surface: 332.148	Negative charged surface: 275.572	Volume: 308.25
Hydrophobic surface: 519.572	Hydrophilic surface: 93.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.