MMsINC Database Search


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MMsINC code: MMs03397550

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)Cc1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H16N2O/c1-11-3-8-14-15(9-11)18-16(17-14)10-12-4-6-13(19-2)7-5-12/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.895 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.96363	SlogP: 3.47069	Reactive groups: 0

Topological Properties
Globularity: 0.105771	Sterimol/B1: 2.69938	Sterimol/B2: 2.91076	Sterimol/B3: 4.70035
Sterimol/B4: 5.50129	Sterimol/L: 16.0044

Surface and Volume Properties
Accessible surface: 512.404	Positive charged surface: 342.792	Negative charged surface: 169.612	Volume: 258.25
Hydrophobic surface: 463.365	Hydrophilic surface: 49.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.