MMsINC Database Search


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MMsINC code: MMs02604778

Type: Ionized
Formula: C₁₇H₁₉N₂O₃-

SMILES:

O1CCN(CC1)c1c2c(nc(C)c1CCC(=O)[O-])cccc2

InChI:

InChI=1/C17H20N2O3/c1-12-13(6-7-16(20)21)17(19-8-10-22-11-9-19)14-4-2-3-5-15(14)18-12/h2-5H,6-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0984 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -2.67894	SlogP: 1.06229	Reactive groups: 0

Topological Properties
Globularity: 0.163386	Sterimol/B1: 2.18954	Sterimol/B2: 3.24866	Sterimol/B3: 4.06046
Sterimol/B4: 8.66338	Sterimol/L: 13.5255

Surface and Volume Properties
Accessible surface: 506.475	Positive charged surface: 316.632	Negative charged surface: 185.556	Volume: 292
Hydrophobic surface: 376.196	Hydrophilic surface: 130.279

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

MMs02604777
OTAVA-ZINC05610219