MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02816779

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1NC(=O)C2C1CC(c1c2n(c2c1cccc2)C)C

InChI:

InChI=1/C16H16N2O2/c1-8-7-10-13(16(20)17-15(10)19)14-12(8)9-5-3-4-6-11(9)18(14)2/h3-6,8,10,13H,7H2,1-2H3,(H,17,19,20)/t8-,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2215 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.99736	SlogP: 2.4009	Reactive groups: 0

Topological Properties
Globularity: 0.136664	Sterimol/B1: 2.35217	Sterimol/B2: 2.63695	Sterimol/B3: 4.19051
Sterimol/B4: 7.9725	Sterimol/L: 11.9371

Surface and Volume Properties
Accessible surface: 448.153	Positive charged surface: 285.184	Negative charged surface: 158.35	Volume: 253.625
Hydrophobic surface: 319.201	Hydrophilic surface: 128.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.