MMsINC Database Search


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MMsINC code: MMs03173431

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C22H20ClN3O2/c1-14-13-16-7-3-6-10-19(16)26(14)12-11-24-22(27)20-15(2)28-25-21(20)17-8-4-5-9-18(17)23/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6766 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.91186	SlogP: 5.26294	Reactive groups: 0

Topological Properties
Globularity: 0.0563665	Sterimol/B1: 2.56493	Sterimol/B2: 3.93419	Sterimol/B3: 4.17315
Sterimol/B4: 9.78433	Sterimol/L: 16.4512

Surface and Volume Properties
Accessible surface: 665.418	Positive charged surface: 336.74	Negative charged surface: 323.174	Volume: 373.625
Hydrophobic surface: 607.813	Hydrophilic surface: 57.605

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.