MMsINC Database Search


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

MMsINC code: MMs00621722

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(N)c1ccccc1NC(=O)CCCc1ccccc1

InChI:

InChI=1/C17H18N2O2/c18-17(21)14-10-4-5-11-15(14)19-16(20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1779 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.0656	SlogP: 2.74687	Reactive groups: 0

Topological Properties
Globularity: 0.0415978	Sterimol/B1: 3.32373	Sterimol/B2: 4.08849	Sterimol/B3: 4.40519
Sterimol/B4: 5.12747	Sterimol/L: 16.8551

Surface and Volume Properties
Accessible surface: 543.875	Positive charged surface: 330.724	Negative charged surface: 213.151	Volume: 281.125
Hydrophobic surface: 419.07	Hydrophilic surface: 124.805

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.