MMsINC Database Search


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MMsINC code: MMs00609368

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C15H16N2O/c1-11-5-7-13(8-6-11)12(2)17-15(18)14-4-3-9-16-10-14/h3-10,12H,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7738 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.8419	SlogP: 2.97652	Reactive groups: 0

Topological Properties
Globularity: 0.0623899	Sterimol/B1: 2.53154	Sterimol/B2: 2.79411	Sterimol/B3: 3.98975
Sterimol/B4: 6.01782	Sterimol/L: 15.5243

Surface and Volume Properties
Accessible surface: 490.638	Positive charged surface: 305.573	Negative charged surface: 185.065	Volume: 247.625
Hydrophobic surface: 420.306	Hydrophilic surface: 70.332

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.