MMsINC Database Search


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MMsINC code: MMs01740996

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(CN1CCN(CC1)c1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H25N3O/c1-17-22(19-10-6-7-11-20(19)23(17)2)21(26)16-24-12-14-25(15-13-24)18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.447 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -3.95557	SlogP: 3.85082	Reactive groups: 0

Topological Properties
Globularity: 0.0357646	Sterimol/B1: 2.14732	Sterimol/B2: 2.73072	Sterimol/B3: 4.11028
Sterimol/B4: 8.45878	Sterimol/L: 18.6502

Surface and Volume Properties
Accessible surface: 622.182	Positive charged surface: 413.614	Negative charged surface: 203.031	Volume: 355.5
Hydrophobic surface: 584.458	Hydrophilic surface: 37.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.