MMsINC Database Search


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MMsINC code: MMs01066883

Type: Neutral
Formula: C₂₂H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)CN1c2c(cccc2)C(=NCC1=O)c1ccccc1

InChI:

InChI=1/C22H17ClN2O/c23-18-10-6-7-16(13-18)15-25-20-12-5-4-11-19(20)22(24-14-21(25)26)17-8-2-1-3-9-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.688 kcal/mol

Physical Properties
Molecular Weight: 360.844 g/mol	logS: -6.29959	SlogP: 4.9906	Reactive groups: 0

Topological Properties
Globularity: 0.419099	Sterimol/B1: 4.02319	Sterimol/B2: 4.53645	Sterimol/B3: 5.97192
Sterimol/B4: 7.50461	Sterimol/L: 12.027

Surface and Volume Properties
Accessible surface: 579.042	Positive charged surface: 306.157	Negative charged surface: 272.885	Volume: 341.75
Hydrophobic surface: 536.017	Hydrophilic surface: 43.025

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.