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MMsINC code: MMs00525060

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)N3CCN(CC3)C)c2C)cc1

InChI:

InChI=1/C22H25N3O2/c1-16-19-14-18(27-15-17-6-4-3-5-7-17)8-9-20(19)23-21(16)22(26)25-12-10-24(2)11-13-25/h3-9,14,23H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2235 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.89332	SlogP: 3.70932	Reactive groups: 0

Topological Properties
Globularity: 0.0625911	Sterimol/B1: 2.06664	Sterimol/B2: 3.00685	Sterimol/B3: 6.40721
Sterimol/B4: 6.86346	Sterimol/L: 20.3047

Surface and Volume Properties
Accessible surface: 662.009	Positive charged surface: 453.147	Negative charged surface: 204.586	Volume: 364.875
Hydrophobic surface: 594.235	Hydrophilic surface: 67.774

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00525061
CHEMBLOCK-ZINC01435771