MMsINC Database Search


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MMsINC code: MMs00500796

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C17H18N2O/c1-12-7-3-4-8-14(12)11-19-16-10-6-5-9-15(16)18-17(19)13(2)20/h3-10,13,20H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2654 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.87046	SlogP: 3.80822	Reactive groups: 0

Topological Properties
Globularity: 0.169775	Sterimol/B1: 2.54073	Sterimol/B2: 2.88173	Sterimol/B3: 3.93723
Sterimol/B4: 8.78677	Sterimol/L: 12.7134

Surface and Volume Properties
Accessible surface: 490.22	Positive charged surface: 288.325	Negative charged surface: 201.894	Volume: 272.5
Hydrophobic surface: 394.646	Hydrophilic surface: 95.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.