MMsINC Database Search


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MMsINC code: MMs02629756

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OCc1ccccc1CNc1cc(cc(c1)C)C

InChI:

InChI=1/C16H19NO/c1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18/h3-9,17-18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2253 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.6681	SlogP: 3.94064	Reactive groups: 0

Topological Properties
Globularity: 0.147275	Sterimol/B1: 2.10857	Sterimol/B2: 4.03783	Sterimol/B3: 4.94073
Sterimol/B4: 6.84424	Sterimol/L: 14.3542

Surface and Volume Properties
Accessible surface: 504.36	Positive charged surface: 324.276	Negative charged surface: 180.084	Volume: 259.5
Hydrophobic surface: 435.713	Hydrophilic surface: 68.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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.