MMsINC Database Search


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MMsINC code: MMs00104588

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(-c3n(CC2)c(cc3)C)c1C

InChI:

InChI=1/C20H22N2O/c1-4-23-17-8-6-16(7-9-17)18-13-21-11-12-22-14(2)5-10-19(22)20(21)15(18)3/h5-10,13H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1988 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.84999	SlogP: 5.18554	Reactive groups: 0

Topological Properties
Globularity: 0.0237696	Sterimol/B1: 3.14001	Sterimol/B2: 3.2118	Sterimol/B3: 4.02583
Sterimol/B4: 4.92989	Sterimol/L: 19.0061

Surface and Volume Properties
Accessible surface: 582.439	Positive charged surface: 380.946	Negative charged surface: 201.493	Volume: 321
Hydrophobic surface: 529.808	Hydrophilic surface: 52.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.