MMsINC Database Search


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MMsINC code: MMs03494391

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC(=O)N)c2cc1

InChI:

InChI=1/C20H22ClN3O2/c1-26-14-7-9-17-16(12-14)20(23-10-4-2-3-5-19(22)25)15-8-6-13(21)11-18(15)24-17/h6-9,11-12H,2-5,10H2,1H3,(H2,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.624 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -5.16702	SlogP: 4.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0416864	Sterimol/B1: 2.45536	Sterimol/B2: 3.08809	Sterimol/B3: 3.10021
Sterimol/B4: 13.2398	Sterimol/L: 17.1526

Surface and Volume Properties
Accessible surface: 653.078	Positive charged surface: 412.798	Negative charged surface: 230.756	Volume: 352
Hydrophobic surface: 490.047	Hydrophilic surface: 163.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.