MMsINC Database Search


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MMsINC code: MMs00324356

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C16H16N2O/c19-11-5-10-17-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16/h1-4,6-9,19H,5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.156 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.61579	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0624886	Sterimol/B1: 2.48698	Sterimol/B2: 2.73704	Sterimol/B3: 3.22608
Sterimol/B4: 9.64544	Sterimol/L: 13.3332

Surface and Volume Properties
Accessible surface: 481.612	Positive charged surface: 308.483	Negative charged surface: 165.978	Volume: 254.375
Hydrophobic surface: 384.324	Hydrophilic surface: 97.288

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