MMsINC Database Search


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

MMsINC code: MMs03249505

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H19NO/c1-15(21-20(22)14-16-8-3-2-4-9-16)18-13-7-11-17-10-5-6-12-19(17)18/h2-13,15H,14H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1054 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.56547	SlogP: 4.35517	Reactive groups: 0

Topological Properties
Globularity: 0.090154	Sterimol/B1: 1.969	Sterimol/B2: 4.97599	Sterimol/B3: 5.01314
Sterimol/B4: 6.2777	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 558.44	Positive charged surface: 314.971	Negative charged surface: 234.226	Volume: 301.375
Hydrophobic surface: 510.657	Hydrophilic surface: 47.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.