MMsINC Database Search


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MMsINC code: MMs03669334

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1nc2CC(C\C(=N\O)\c2c1Cc1c2c(ccc1)cccc2)(C)C

InChI:

InChI=1/C20H20N2O2/c1-20(2)11-16(21-23)19-17(12-20)22-24-18(19)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,23H,10-12H2,1-2H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.792 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.43601	SlogP: 4.56924	Reactive groups: 0

Topological Properties
Globularity: 0.141922	Sterimol/B1: 2.35907	Sterimol/B2: 4.74969	Sterimol/B3: 4.94562
Sterimol/B4: 5.74208	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 544.124	Positive charged surface: 321.787	Negative charged surface: 210.976	Volume: 316.25
Hydrophobic surface: 425.82	Hydrophilic surface: 118.304

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: no related molecules available.