MMsINC Database Search


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MMsINC code: MMs03316081

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1nn(cc1\C=C/C(=O)N(CC)CC)-c1ccccc1

InChI:

InChI=1/C22H22ClN3O/c1-3-25(4-2)21(27)15-12-18-16-26(20-8-6-5-7-9-20)24-22(18)17-10-13-19(23)14-11-17/h5-16H,3-4H2,1-2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.049 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -5.86864	SlogP: 5.0743	Reactive groups: 0

Topological Properties
Globularity: 0.136963	Sterimol/B1: 2.2	Sterimol/B2: 6.47829	Sterimol/B3: 6.85084
Sterimol/B4: 8.81698	Sterimol/L: 14.3743

Surface and Volume Properties
Accessible surface: 667.373	Positive charged surface: 356.389	Negative charged surface: 310.984	Volume: 372.125
Hydrophobic surface: 592.333	Hydrophilic surface: 75.04

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.