MMsINC Database Search


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MMsINC code: MMs00597577

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3473 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.75641	SlogP: 4.454	Reactive groups: 0

Topological Properties
Globularity: 0.0393137	Sterimol/B1: 2.14799	Sterimol/B2: 3.05492	Sterimol/B3: 4.42681
Sterimol/B4: 5.04992	Sterimol/L: 16.7806

Surface and Volume Properties
Accessible surface: 522.019	Positive charged surface: 323.997	Negative charged surface: 198.022	Volume: 262.5
Hydrophobic surface: 419.069	Hydrophilic surface: 102.95

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