MMsINC Database Search


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MMsINC code: MMs02994760

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(-c2[nH]c3c(n2)cccc3)c(OCCOC)cc1

InChI:

InChI=1/C16H15ClN2O2/c1-20-8-9-21-15-7-6-11(17)10-12(15)16-18-13-4-2-3-5-14(13)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3479 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -5.41755	SlogP: 3.9085	Reactive groups: 0

Topological Properties
Globularity: 0.0275479	Sterimol/B1: 2.0149	Sterimol/B2: 2.42513	Sterimol/B3: 3.49366
Sterimol/B4: 11.9683	Sterimol/L: 12.926

Surface and Volume Properties
Accessible surface: 542.904	Positive charged surface: 331.209	Negative charged surface: 211.695	Volume: 277.375
Hydrophobic surface: 506.175	Hydrophilic surface: 36.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.