MMsINC Database Search


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MMsINC code: MMs02649664

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C(=O)Cc1c2c(n(Cc3ccccc3)c1C)cccc2)C

InChI:

InChI=1/C19H19NO2/c1-14-17(12-19(21)22-2)16-10-6-7-11-18(16)20(14)13-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7745 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.09328	SlogP: 3.97989	Reactive groups: 1

Topological Properties
Globularity: 0.0888827	Sterimol/B1: 2.33027	Sterimol/B2: 3.40423	Sterimol/B3: 3.84859
Sterimol/B4: 8.45422	Sterimol/L: 15.6891

Surface and Volume Properties
Accessible surface: 543.25	Positive charged surface: 340.454	Negative charged surface: 198.935	Volume: 302.5
Hydrophobic surface: 499.309	Hydrophilic surface: 43.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.