MMsINC Database Search


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

MMsINC code: MMs02031435

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C(C(=O)N1c2c(CC1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H18N2O2/c1-12-11-14-7-3-6-10-17(14)22(12)20(24)19(23)18-13(2)21-16-9-5-4-8-15(16)18/h3-10,12,21H,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.181 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.6946	SlogP: 3.63679	Reactive groups: 0

Topological Properties
Globularity: 0.286637	Sterimol/B1: 2.45564	Sterimol/B2: 2.89873	Sterimol/B3: 5.99056
Sterimol/B4: 7.87369	Sterimol/L: 12.4089

Surface and Volume Properties
Accessible surface: 537.814	Positive charged surface: 303.129	Negative charged surface: 231.656	Volume: 308.25
Hydrophobic surface: 442.236	Hydrophilic surface: 95.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.