MMsINC Database Search


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MMsINC code: MMs00179390

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)NCCc1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C22H21N3O2/c1-15(26)19-13-25(21-9-5-3-7-18(19)21)14-22(27)23-11-10-16-12-24-20-8-4-2-6-17(16)20/h2-9,12-13,24H,10-11,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4461 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.1729	SlogP: 3.95047	Reactive groups: 0

Topological Properties
Globularity: 0.0592353	Sterimol/B1: 2.15761	Sterimol/B2: 3.2456	Sterimol/B3: 4.09452
Sterimol/B4: 9.21514	Sterimol/L: 17.4584

Surface and Volume Properties
Accessible surface: 648.096	Positive charged surface: 386.145	Negative charged surface: 251.716	Volume: 356.25
Hydrophobic surface: 516.461	Hydrophilic surface: 131.635

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