MMsINC Database Search


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

MMsINC code: MMs02020774

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1ccccc1C

InChI:

InChI=1/C18H18N2O/c1-12-5-3-4-6-16(12)18(21)19-11-14-7-8-17-15(10-14)9-13(2)20-17/h3-10,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5528 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.37612	SlogP: 3.98114	Reactive groups: 0

Topological Properties
Globularity: 0.0613987	Sterimol/B1: 2.73365	Sterimol/B2: 3.11194	Sterimol/B3: 4.8934
Sterimol/B4: 6.34154	Sterimol/L: 17.1841

Surface and Volume Properties
Accessible surface: 545.239	Positive charged surface: 327.227	Negative charged surface: 213.031	Volume: 287
Hydrophobic surface: 481.578	Hydrophilic surface: 63.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.