MMsINC Database Search


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MMsINC code: MMs00657058

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2)-c2[nH]c3c(n2)cc(cc3)C)c(OC)cc1

InChI:

InChI=1/C22H18ClN3O2/c1-13-6-8-18-19(10-13)26-21(25-18)14-4-3-5-16(11-14)24-22(27)17-12-15(23)7-9-20(17)28-2/h3-12H,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.457 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -7.71882	SlogP: 5.45262	Reactive groups: 0

Topological Properties
Globularity: 0.0278639	Sterimol/B1: 2.37937	Sterimol/B2: 3.41457	Sterimol/B3: 4.03398
Sterimol/B4: 9.99601	Sterimol/L: 18.4557

Surface and Volume Properties
Accessible surface: 667.214	Positive charged surface: 378.346	Negative charged surface: 288.868	Volume: 364
Hydrophobic surface: 596.746	Hydrophilic surface: 70.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.