MMsINC Database Search


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MMsINC code: MMs03114715

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CCn1c2c(nc1)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C16H16N2O2/c1-19-13-5-4-6-14(11-13)20-10-9-18-12-17-15-7-2-3-8-16(15)18/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4261 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.59369	SlogP: 3.3903	Reactive groups: 0

Topological Properties
Globularity: 0.0614601	Sterimol/B1: 2.99915	Sterimol/B2: 3.87735	Sterimol/B3: 4.16473
Sterimol/B4: 4.93461	Sterimol/L: 17.0721

Surface and Volume Properties
Accessible surface: 525.644	Positive charged surface: 352.951	Negative charged surface: 172.693	Volume: 266.75
Hydrophobic surface: 481.444	Hydrophilic surface: 44.2

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.