MMsINC Database Search


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

MMsINC code: MMs02079043

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1C)C(=O)NCc1ccccc1C

InChI:

InChI=1/C17H18N2O2/c1-12-7-3-5-9-14(12)11-18-16(20)17(21)19-15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8517 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.16183	SlogP: 2.82474	Reactive groups: 0

Topological Properties
Globularity: 0.0620454	Sterimol/B1: 2.12123	Sterimol/B2: 3.7441	Sterimol/B3: 4.99497
Sterimol/B4: 5.82522	Sterimol/L: 16.6663

Surface and Volume Properties
Accessible surface: 549.74	Positive charged surface: 315.752	Negative charged surface: 233.987	Volume: 282.5
Hydrophobic surface: 462.719	Hydrophilic surface: 87.021

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.