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MMsINC code: MMs01933724

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-27-19-8-7-17-13-21(24-20(17)14-19)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)=58.9439 kcal/mol

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

Topological Properties
Globularity: 0.0596381	Sterimol/B1: 2.80625	Sterimol/B2: 3.89771	Sterimol/B3: 5.23664
Sterimol/B4: 5.52131	Sterimol/L: 20.6723

Surface and Volume Properties
Accessible surface: 666.698	Positive charged surface: 449.874	Negative charged surface: 210.86	Volume: 365.125
Hydrophobic surface: 586.209	Hydrophilic surface: 80.489

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

MMs01933725
IBS-ZINC05245154