MMsINC Database Search


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MMsINC code: MMs02806654

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

o1c2c(nc1-c1ccc(cc1)C1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8787 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -7.64853	SlogP: 5.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0370322	Sterimol/B1: 3.15659	Sterimol/B2: 3.62238	Sterimol/B3: 3.62643
Sterimol/B4: 4.99082	Sterimol/L: 17.928

Surface and Volume Properties
Accessible surface: 541.841	Positive charged surface: 349.364	Negative charged surface: 192.477	Volume: 287.5
Hydrophobic surface: 501.909	Hydrophilic surface: 39.932

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.