MMsINC Database Search


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MMsINC code: MMs01138310

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CCOCC2)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H20ClN3O3/c1-27-18-4-2-3-15(13-18)19-14-20(21(26)24-9-11-28-12-10-24)25(23-19)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.653 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.20318	SlogP: 3.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0381869	Sterimol/B1: 2.97011	Sterimol/B2: 3.60609	Sterimol/B3: 6.2468
Sterimol/B4: 7.64838	Sterimol/L: 16.6208

Surface and Volume Properties
Accessible surface: 650.134	Positive charged surface: 400.222	Negative charged surface: 249.912	Volume: 363.75
Hydrophobic surface: 586.42	Hydrophilic surface: 63.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.