MMsINC Database Search


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MMsINC code: MMs00633000

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1cc2c(n(C)c(C)c2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5539 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.70657	SlogP: 4.50382	Reactive groups: 1

Topological Properties
Globularity: 0.0412502	Sterimol/B1: 3.61434	Sterimol/B2: 3.62124	Sterimol/B3: 4.24067
Sterimol/B4: 5.10792	Sterimol/L: 16.8273

Surface and Volume Properties
Accessible surface: 544.023	Positive charged surface: 328.446	Negative charged surface: 209.762	Volume: 284.25
Hydrophobic surface: 474.075	Hydrophilic surface: 69.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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.