MMsINC Database Search


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

MMsINC code: MMs02261867

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C/1NCC(=O)N(Cc2ccccc2)\C\1=C\C(C)C

InChI:

InChI=1/C15H18N2O2/c1-11(2)8-13-15(19)16-9-14(18)17(13)10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,16,19)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2792 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.3556	SlogP: 1.9513	Reactive groups: 0

Topological Properties
Globularity: 0.176655	Sterimol/B1: 2.62602	Sterimol/B2: 3.90199	Sterimol/B3: 4.73996
Sterimol/B4: 6.54074	Sterimol/L: 13.0384

Surface and Volume Properties
Accessible surface: 480.445	Positive charged surface: 319.185	Negative charged surface: 161.26	Volume: 260.125
Hydrophobic surface: 331.395	Hydrophilic surface: 149.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.