MMsINC Database Search


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MMsINC code: MMs02119396

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1n(c2c(cccc2)c1\C=N\OC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H15ClN2O2/c1-12-7-9-13(10-8-12)18(22)23-20-11-15-14-5-3-4-6-16(14)21(2)17(15)19/h3-11H,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.965 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.3856	SlogP: 4.69022	Reactive groups: 0

Topological Properties
Globularity: 0.00339162	Sterimol/B1: 2.10401	Sterimol/B2: 2.51234	Sterimol/B3: 4.49004
Sterimol/B4: 5.57757	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 580.494	Positive charged surface: 316.841	Negative charged surface: 257.444	Volume: 305
Hydrophobic surface: 521.527	Hydrophilic surface: 58.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.