MMsINC Database Search


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MMsINC code: MMs02705096

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1ccc(-n2c(C)c(cc2C)\C=N\c2ccccc2O)cc1

InChI:

InChI=1/C19H17ClN2O/c1-13-11-15(12-21-18-5-3-4-6-19(18)23)14(2)22(13)17-9-7-16(20)8-10-17/h3-12,23H,1-2H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8025 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -4.46983	SlogP: 5.20374	Reactive groups: 0

Topological Properties
Globularity: 0.0535072	Sterimol/B1: 2.23817	Sterimol/B2: 2.29952	Sterimol/B3: 4.36868
Sterimol/B4: 7.35786	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 580.31	Positive charged surface: 307.511	Negative charged surface: 272.799	Volume: 315.75
Hydrophobic surface: 517.296	Hydrophilic surface: 63.014

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.