MMsINC Database Search


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

MMsINC code: MMs02604768

Type: Ionized
Formula: C₂₀H₁₉N₂O₂-

SMILES:

O=C([O-])CCc1c(nc2c(cccc2)c1NCc1ccccc1)C

InChI:

InChI=1/C20H20N2O2/c1-14-16(11-12-19(23)24)20(17-9-5-6-10-18(17)22-14)21-13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9414 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.02441	SlogP: 3.10419	Reactive groups: 0

Topological Properties
Globularity: 0.0630301	Sterimol/B1: 2.81469	Sterimol/B2: 3.4332	Sterimol/B3: 4.24972
Sterimol/B4: 8.85334	Sterimol/L: 14.6905

Surface and Volume Properties
Accessible surface: 561.088	Positive charged surface: 304.794	Negative charged surface: 251.293	Volume: 319.75
Hydrophobic surface: 444.587	Hydrophilic surface: 116.501

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

MMs02604767
OTAVA-ZINC05610211