MMsINC Database Search


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MMsINC code: MMs00593478

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C18H17NO2/c1-12-18(13(2)20)16-10-15(21)8-9-17(16)19(12)11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1913 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.6004	SlogP: 4.17262	Reactive groups: 0

Topological Properties
Globularity: 0.183845	Sterimol/B1: 2.52041	Sterimol/B2: 2.63385	Sterimol/B3: 4.91764
Sterimol/B4: 8.1437	Sterimol/L: 12.556

Surface and Volume Properties
Accessible surface: 513.23	Positive charged surface: 281.714	Negative charged surface: 226.521	Volume: 280.375
Hydrophobic surface: 412.277	Hydrophilic surface: 100.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.