MMsINC Database Search


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MMsINC code: MMs00219393

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1cccnc1)CC(C)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-13(15-7-3-2-4-8-15)10-16(19)18-12-14-6-5-9-17-11-14/h2-9,11,13H,10,12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1812 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.49938	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0811087	Sterimol/B1: 2.08432	Sterimol/B2: 3.31178	Sterimol/B3: 4.16441
Sterimol/B4: 5.70658	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 521.849	Positive charged surface: 349.964	Negative charged surface: 171.885	Volume: 264
Hydrophobic surface: 442.576	Hydrophilic surface: 79.273

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.