MMsINC Database Search


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MMsINC code: MMs00911061

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1ccc(cc1)CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.843 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.78251	SlogP: 4.18937	Reactive groups: 0

Topological Properties
Globularity: 0.0306686	Sterimol/B1: 3.21625	Sterimol/B2: 3.47534	Sterimol/B3: 3.84663
Sterimol/B4: 6.17233	Sterimol/L: 22.1829

Surface and Volume Properties
Accessible surface: 676.176	Positive charged surface: 456.229	Negative charged surface: 219.946	Volume: 364.25
Hydrophobic surface: 561.551	Hydrophilic surface: 114.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.