MMsINC Database Search


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MMsINC code: MMs00079842

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19N3O/c26-22(18-12-10-17(11-13-18)16-6-2-1-3-7-16)23-15-14-21-24-19-8-4-5-9-20(19)25-21/h1-13H,14-15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4216 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.03828	SlogP: 4.20237	Reactive groups: 0

Topological Properties
Globularity: 0.0122121	Sterimol/B1: 3.11508	Sterimol/B2: 3.1821	Sterimol/B3: 3.49257
Sterimol/B4: 4.87449	Sterimol/L: 22.4148

Surface and Volume Properties
Accessible surface: 639.456	Positive charged surface: 351.33	Negative charged surface: 277.055	Volume: 339.625
Hydrophobic surface: 553.742	Hydrophilic surface: 85.714

Pharmacophoric Properties
Hydrogen bond donors: 3	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.