MMsINC Database Search


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

MMsINC code: MMs02191204

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)c1ccc(cc1)-c1ncc(cc1)CCC

InChI:

InChI=1/C21H20N2O/c1-2-6-16-9-14-20(22-15-16)17-10-12-18(13-11-17)21(24)23-19-7-4-3-5-8-19/h3-5,7-15H,2,6H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8967 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.68282	SlogP: 4.95337	Reactive groups: 0

Topological Properties
Globularity: 0.012803	Sterimol/B1: 2.47099	Sterimol/B2: 3.46962	Sterimol/B3: 3.71577
Sterimol/B4: 4.13194	Sterimol/L: 21.4944

Surface and Volume Properties
Accessible surface: 616.453	Positive charged surface: 365.684	Negative charged surface: 245.176	Volume: 326
Hydrophobic surface: 542.533	Hydrophilic surface: 73.92

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.