MMsINC Database Search


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MMsINC code: MMs03303383

Type: Neutral
Formula: C₂₃H₁₉ClN₂

SMILES:

Clc1ccc(cc1)\C=C\c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C23H19ClN2/c24-20-13-10-19(11-14-20)12-15-23-25-21-8-4-5-9-22(21)26(23)17-16-18-6-2-1-3-7-18/h1-15H,16-17H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8554 kcal/mol

Physical Properties
Molecular Weight: 358.872 g/mol	logS: -6.34135	SlogP: 6.36917	Reactive groups: 0

Topological Properties
Globularity: 0.0179	Sterimol/B1: 2.50835	Sterimol/B2: 2.63963	Sterimol/B3: 2.87255
Sterimol/B4: 12.2034	Sterimol/L: 16.0679

Surface and Volume Properties
Accessible surface: 637.974	Positive charged surface: 303.867	Negative charged surface: 334.107	Volume: 357.125
Hydrophobic surface: 619.414	Hydrophilic surface: 18.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.