MMsINC Database Search


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MMsINC code: MMs00853579

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)CCNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C19H17ClN2O2/c1-13-17(18(22-24-13)15-7-3-2-4-8-15)19(23)21-11-10-14-6-5-9-16(20)12-14/h2-9,12H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5297 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.44959	SlogP: 4.27589	Reactive groups: 0

Topological Properties
Globularity: 0.0326915	Sterimol/B1: 2.29211	Sterimol/B2: 3.16406	Sterimol/B3: 3.49465
Sterimol/B4: 10.1908	Sterimol/L: 16.3663

Surface and Volume Properties
Accessible surface: 600.865	Positive charged surface: 282.454	Negative charged surface: 318.411	Volume: 322.25
Hydrophobic surface: 536.211	Hydrophilic surface: 64.654

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.