MMsINC Database Search


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MMsINC code: MMs02370059

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C1NC(C(N)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16N2O/c16-13-7-8-14(18)17-15(13)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,15H,7-8,16H2,(H,17,18)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9267 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.33278	SlogP: 2.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0810057	Sterimol/B1: 2.87838	Sterimol/B2: 3.37347	Sterimol/B3: 3.85788
Sterimol/B4: 4.34693	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 458.865	Positive charged surface: 273.109	Negative charged surface: 175.499	Volume: 240.875
Hydrophobic surface: 347.728	Hydrophilic surface: 111.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02370060
NCID-ZINC01767157