MMsINC Database Search


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MMsINC code: MMs03460779

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C(\C)/c2ccccc2)cc1C

InChI:

InChI=1/C17H17ClN2O2/c1-12-10-15(8-9-16(12)18)22-11-17(21)20-19-13(2)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.933 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.81589	SlogP: 3.56762	Reactive groups: 0

Topological Properties
Globularity: 0.0193342	Sterimol/B1: 2.84301	Sterimol/B2: 2.87965	Sterimol/B3: 4.17311
Sterimol/B4: 5.9354	Sterimol/L: 16.9939

Surface and Volume Properties
Accessible surface: 582.154	Positive charged surface: 304.082	Negative charged surface: 278.072	Volume: 300.875
Hydrophobic surface: 511.015	Hydrophilic surface: 71.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.