MMsINC Database Search


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

MMsINC code: MMs02625095

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(c2c(cccc2)C1c1ccccc1)CC(=O)N

InChI:

InChI=1/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.112 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.58587	SlogP: 1.6504	Reactive groups: 0

Topological Properties
Globularity: 0.144362	Sterimol/B1: 3.20524	Sterimol/B2: 3.33047	Sterimol/B3: 4.55265
Sterimol/B4: 6.91658	Sterimol/L: 13.6799

Surface and Volume Properties
Accessible surface: 489.811	Positive charged surface: 279.313	Negative charged surface: 210.498	Volume: 257.5
Hydrophobic surface: 349.833	Hydrophilic surface: 139.978

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

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.