MMsINC Database Search


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

MMsINC code: MMs02645544

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-16-15-18-9-5-6-10-19(18)22(16)14-13-21-20(23)12-11-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,21,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3093 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.32847	SlogP: 4.04572	Reactive groups: 0

Topological Properties
Globularity: 0.0456202	Sterimol/B1: 2.21565	Sterimol/B2: 3.85904	Sterimol/B3: 3.93764
Sterimol/B4: 8.37345	Sterimol/L: 19.1439

Surface and Volume Properties
Accessible surface: 596.547	Positive charged surface: 330.645	Negative charged surface: 260.338	Volume: 317.75
Hydrophobic surface: 540.186	Hydrophilic surface: 56.361

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.