MMsINC Database Search


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MMsINC code: MMs02020050

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H16N2O/c1-3-19-13-7-5-12(6-8-13)16-17-14-9-4-11(2)10-15(14)18-16/h4-10H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3917 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.34175	SlogP: 3.93702	Reactive groups: 0

Topological Properties
Globularity: 0.00637813	Sterimol/B1: 2.37591	Sterimol/B2: 2.51099	Sterimol/B3: 3.23473
Sterimol/B4: 4.67872	Sterimol/L: 17.8371

Surface and Volume Properties
Accessible surface: 513.692	Positive charged surface: 321.216	Negative charged surface: 192.476	Volume: 257.875
Hydrophobic surface: 448.163	Hydrophilic surface: 65.529

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.