MMsINC Database Search


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MMsINC code: MMs00623095

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

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

InChI:

InChI=1/C19H17NO/c1-2-14-7-5-10-16(13-14)20-19(21)18-12-6-9-15-8-3-4-11-17(15)18/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0027 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -6.22189	SlogP: 4.65447	Reactive groups: 0

Topological Properties
Globularity: 0.0402615	Sterimol/B1: 1.99857	Sterimol/B2: 4.50378	Sterimol/B3: 4.6087
Sterimol/B4: 5.3633	Sterimol/L: 15.9382

Surface and Volume Properties
Accessible surface: 529.235	Positive charged surface: 301.079	Negative charged surface: 218.424	Volume: 283.25
Hydrophobic surface: 477.683	Hydrophilic surface: 51.552

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.