MMsINC Database Search


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MMsINC code: MMs01742065

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1nnc(NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H19N3O/c1-26-18-13-11-17(12-14-18)21-19-9-5-6-10-20(19)22(25-24-21)23-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.776 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.31862	SlogP: 5.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0379881	Sterimol/B1: 3.21928	Sterimol/B2: 3.82549	Sterimol/B3: 3.99318
Sterimol/B4: 6.27591	Sterimol/L: 20.4651

Surface and Volume Properties
Accessible surface: 623.256	Positive charged surface: 367.684	Negative charged surface: 243.518	Volume: 338.375
Hydrophobic surface: 557.949	Hydrophilic surface: 65.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.