MMsINC Database Search


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MMsINC code: MMs02352262

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCCCNc1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C16H16N2O/c19-11-5-10-17-16-14-8-2-1-6-12(14)13-7-3-4-9-15(13)18-16/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)=63.3941 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.95825	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0117648	Sterimol/B1: 2.37435	Sterimol/B2: 2.3771	Sterimol/B3: 2.97355
Sterimol/B4: 9.00281	Sterimol/L: 14.8323

Surface and Volume Properties
Accessible surface: 498.973	Positive charged surface: 307.98	Negative charged surface: 174.386	Volume: 254.75
Hydrophobic surface: 413.306	Hydrophilic surface: 85.667

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.