MMsINC Database Search


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MMsINC code: MMs00446169

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)NC(CC)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-2-15(13-9-5-3-6-10-13)18-16(19)17-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H2,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.029 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.72507	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0965384	Sterimol/B1: 2.12802	Sterimol/B2: 2.36483	Sterimol/B3: 4.98987
Sterimol/B4: 6.37951	Sterimol/L: 16.0415

Surface and Volume Properties
Accessible surface: 510.688	Positive charged surface: 308.777	Negative charged surface: 201.911	Volume: 264.25
Hydrophobic surface: 449.623	Hydrophilic surface: 61.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.