MMsINC Database Search


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MMsINC code: MMs01650355

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N\N=C\1/CCCCc2c/1cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C20H22N2O/c1-14-11-12-17(15(2)13-14)20(23)22-21-19-10-6-4-8-16-7-3-5-9-18(16)19/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,22,23)/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.753 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.88102	SlogP: 4.16391	Reactive groups: 0

Topological Properties
Globularity: 0.0495135	Sterimol/B1: 3.08719	Sterimol/B2: 3.64849	Sterimol/B3: 3.87444
Sterimol/B4: 5.88419	Sterimol/L: 17.3136

Surface and Volume Properties
Accessible surface: 572.287	Positive charged surface: 353.637	Negative charged surface: 218.65	Volume: 317.5
Hydrophobic surface: 531.429	Hydrophilic surface: 40.858

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.