MMsINC Database Search


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MMsINC code: MMs02769150

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1cc(ccc1C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-13-10-11-14(2)18(12-13)20-19(21)17-9-5-7-15-6-3-4-8-16(15)17/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3919 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.86714	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0304985	Sterimol/B1: 2.1045	Sterimol/B2: 2.22538	Sterimol/B3: 3.60222
Sterimol/B4: 7.68433	Sterimol/L: 14.8548

Surface and Volume Properties
Accessible surface: 519.515	Positive charged surface: 290.164	Negative charged surface: 219.6	Volume: 284.5
Hydrophobic surface: 500.808	Hydrophilic surface: 18.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.