MMsINC Database Search


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MMsINC code: MMs00594000

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H22N2O2/c1-13-20(14(2)23)18-12-17(24-5)10-11-19(18)22(13)16-8-6-15(7-9-16)21(3)4/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.507 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.9961	SlogP: 4.21612	Reactive groups: 0

Topological Properties
Globularity: 0.0666272	Sterimol/B1: 2.91965	Sterimol/B2: 3.04038	Sterimol/B3: 4.1411
Sterimol/B4: 8.91438	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 594.003	Positive charged surface: 416.85	Negative charged surface: 172.686	Volume: 329.875
Hydrophobic surface: 545.185	Hydrophilic surface: 48.818

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.