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MMsINC code: MMs00785800

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(NCCc3ccccc3)cc2)c(cc1)C

InChI:

InChI=1/C22H20ClN3O3/c1-15-7-9-18(23)14-20(15)25-22(27)17-8-10-19(21(13-17)26(28)29)24-12-11-16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.186 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -6.66569	SlogP: 5.46349	Reactive groups: 0

Topological Properties
Globularity: 0.0315756	Sterimol/B1: 2.12864	Sterimol/B2: 2.74278	Sterimol/B3: 4.77616
Sterimol/B4: 9.39449	Sterimol/L: 19.8437

Surface and Volume Properties
Accessible surface: 688.403	Positive charged surface: 325.079	Negative charged surface: 363.324	Volume: 378.625
Hydrophobic surface: 577.228	Hydrophilic surface: 111.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.