MMsINC Database Search


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

MMsINC code: MMs03544404

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(NCc1ccccc1)\C=C/c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO/c22-20(21-15-16-7-2-1-3-8-16)14-13-18-11-6-10-17-9-4-5-12-19(17)18/h1-14H,15H2,(H,21,22)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7153 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.68261	SlogP: 4.4358	Reactive groups: 0

Topological Properties
Globularity: 0.0652134	Sterimol/B1: 2.99815	Sterimol/B2: 4.0284	Sterimol/B3: 4.15963
Sterimol/B4: 5.08093	Sterimol/L: 17.5271

Surface and Volume Properties
Accessible surface: 558.139	Positive charged surface: 318.066	Negative charged surface: 231.154	Volume: 298.75
Hydrophobic surface: 521.604	Hydrophilic surface: 36.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.