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MMsINC code: MMs02166609

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-27-19-7-8-20-17(13-19)14-21(24-20)22(26)23-18-9-11-25(12-10-18)15-16-5-3-2-4-6-16/h2-8,13-14,18,24H,9-12,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1037 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.24238	SlogP: 3.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0548626	Sterimol/B1: 3.59768	Sterimol/B2: 4.02641	Sterimol/B3: 4.60436
Sterimol/B4: 5.48699	Sterimol/L: 21.186

Surface and Volume Properties
Accessible surface: 668.521	Positive charged surface: 451.039	Negative charged surface: 211.536	Volume: 364.5
Hydrophobic surface: 587.146	Hydrophilic surface: 81.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02166610
MAYBRIDGE-ZINC04324494