MMsINC Database Search


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

MMsINC code: MMs02818660

Type: Ionized
Formula: C₂₁H₁₉N₂O₂-

SMILES:

O=C([O-])C(C)(c1c2c(n(c1)C)cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H20N2O2/c1-21(20(24)25,16-12-22(2)18-10-6-4-8-14(16)18)17-13-23(3)19-11-7-5-9-15(17)19/h4-13H,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1802 kcal/mol

Physical Properties
Molecular Weight: 331.395 g/mol	logS: -3.88825	SlogP: 3.4443	Reactive groups: 0

Topological Properties
Globularity: 0.163292	Sterimol/B1: 2.33085	Sterimol/B2: 3.85818	Sterimol/B3: 5.61175
Sterimol/B4: 6.70054	Sterimol/L: 14.8356

Surface and Volume Properties
Accessible surface: 566.772	Positive charged surface: 337.898	Negative charged surface: 224.188	Volume: 331.875
Hydrophobic surface: 473.965	Hydrophilic surface: 92.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02818659
PUBCHEM-ZINC01691952