MMsINC Database Search


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MMsINC code: MMs00135745

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C16H16N2O2/c1-19-15-8-7-12(9-16(15)20-2)10-18-11-17-13-5-3-4-6-14(13)18/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7783 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.56725	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.13125	Sterimol/B1: 2.30179	Sterimol/B2: 4.64377	Sterimol/B3: 5.19488
Sterimol/B4: 6.22348	Sterimol/L: 14.0841

Surface and Volume Properties
Accessible surface: 496.508	Positive charged surface: 356.677	Negative charged surface: 139.831	Volume: 267.125
Hydrophobic surface: 440.421	Hydrophilic surface: 56.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.