MMsINC Database Search


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MMsINC code: MMs01171039

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2occc2)-c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C22H18ClN3O3/c1-28-18-8-2-5-15(11-18)20-13-21(22(27)24-14-19-9-4-10-29-19)26(25-20)17-7-3-6-16(23)12-17/h2-13H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.225 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.53716	SlogP: 4.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0336168	Sterimol/B1: 3.61311	Sterimol/B2: 3.84301	Sterimol/B3: 5.25845
Sterimol/B4: 9.25052	Sterimol/L: 17.5308

Surface and Volume Properties
Accessible surface: 690.912	Positive charged surface: 357.557	Negative charged surface: 333.355	Volume: 374.625
Hydrophobic surface: 612.445	Hydrophilic surface: 78.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.