MMsINC Database Search


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MMsINC code: MMs00066424

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(Cc1nc2c(n1C(C)C)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3038 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.00311	SlogP: 4.5581	Reactive groups: 0

Topological Properties
Globularity: 0.100744	Sterimol/B1: 2.49843	Sterimol/B2: 2.54526	Sterimol/B3: 4.88267
Sterimol/B4: 7.61733	Sterimol/L: 15.7578

Surface and Volume Properties
Accessible surface: 521.649	Positive charged surface: 304.405	Negative charged surface: 217.244	Volume: 277.375
Hydrophobic surface: 446.98	Hydrophilic surface: 74.669

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.