MMsINC Database Search


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MMsINC code: MMs00713975

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCCc1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C21H22ClN3O/c1-15(2)14-25-19-7-4-3-6-18(19)24-20(25)8-5-13-23-21(26)16-9-11-17(22)12-10-16/h3-4,6-7,9-12H,1,5,8,13-14H2,2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2026 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.95515	SlogP: 4.89477	Reactive groups: 0

Topological Properties
Globularity: 0.0976941	Sterimol/B1: 2.30555	Sterimol/B2: 3.71368	Sterimol/B3: 4.66862
Sterimol/B4: 7.23537	Sterimol/L: 19.0122

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 350.271	Negative charged surface: 292.674	Volume: 360.625
Hydrophobic surface: 545.897	Hydrophilic surface: 97.048

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.