MMsINC Database Search


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MMsINC code: MMs00626934

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2c3CCCCc3ccc2)C)ccc1

InChI:

InChI=1/C19H20ClNO2/c1-13(23-16-9-5-8-15(20)12-16)19(22)21-18-11-4-7-14-6-2-3-10-17(14)18/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4433 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -6.05598	SlogP: 4.62474	Reactive groups: 0

Topological Properties
Globularity: 0.0351033	Sterimol/B1: 2.53616	Sterimol/B2: 2.86756	Sterimol/B3: 4.16818
Sterimol/B4: 7.03319	Sterimol/L: 17.7516

Surface and Volume Properties
Accessible surface: 575.086	Positive charged surface: 326.064	Negative charged surface: 249.022	Volume: 315.125
Hydrophobic surface: 520.122	Hydrophilic surface: 54.964

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

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Ions/Tautomers related molecules: no related molecules available.