MMsINC Database Search


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MMsINC code: MMs02346747

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

OC(CC(C)c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-13(12-18(21)15-8-4-3-5-9-15)19-14(2)20-17-11-7-6-10-16(17)19/h3-11,13,18,20-21H,12H2,1-2H3/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3036 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.30555	SlogP: 4.79902	Reactive groups: 0

Topological Properties
Globularity: 0.258504	Sterimol/B1: 2.40389	Sterimol/B2: 2.65342	Sterimol/B3: 5.51236
Sterimol/B4: 7.07376	Sterimol/L: 14.1133

Surface and Volume Properties
Accessible surface: 521.76	Positive charged surface: 308.897	Negative charged surface: 210.095	Volume: 296
Hydrophobic surface: 449.295	Hydrophilic surface: 72.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.