MMsINC Database Search


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MMsINC code: MMs02198281

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O(CC)c1cc2c(N(C=CC2=C)Cc2ccccc2)cc1

InChI:

InChI=1/C19H19NO/c1-3-21-17-9-10-19-18(13-17)15(2)11-12-20(19)14-16-7-5-4-6-8-16/h4-13H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7615 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -4.67202	SlogP: 4.8988	Reactive groups: 0

Topological Properties
Globularity: 0.118009	Sterimol/B1: 3.44672	Sterimol/B2: 3.85077	Sterimol/B3: 4.22401
Sterimol/B4: 7.18571	Sterimol/L: 15.1821

Surface and Volume Properties
Accessible surface: 536.556	Positive charged surface: 321.61	Negative charged surface: 214.946	Volume: 293.625
Hydrophobic surface: 459.531	Hydrophilic surface: 77.025

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.