MMsINC Database Search


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MMsINC code: MMs00407741

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1ccc(OCCn2c3c(nc2CN(C(=O)C)C)cccc3)cc1C

InChI:

InChI=1/C20H22ClN3O2/c1-14-12-16(8-9-17(14)21)26-11-10-24-19-7-5-4-6-18(19)22-20(24)13-23(3)15(2)25/h4-9,12H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1624 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -4.31739	SlogP: 4.58822	Reactive groups: 0

Topological Properties
Globularity: 0.0852912	Sterimol/B1: 2.66042	Sterimol/B2: 4.81005	Sterimol/B3: 4.81938
Sterimol/B4: 7.88575	Sterimol/L: 16.7315

Surface and Volume Properties
Accessible surface: 646.375	Positive charged surface: 377.881	Negative charged surface: 268.493	Volume: 358
Hydrophobic surface: 581.014	Hydrophilic surface: 65.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.