MMsINC Database Search


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MMsINC code: MMs02599020

Type: Ionized
Formula: C₂₀H₁₈N₃O₃-

SMILES:

O1CCN(CC1)c1c2ncc(C(=O)[O-])c(Nc3ccccc3)c2ccc1

InChI:

InChI=1/C20H19N3O3/c24-20(25)16-13-21-19-15(18(16)22-14-5-2-1-3-6-14)7-4-8-17(19)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.268 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -4.04248	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0671577	Sterimol/B1: 2.90044	Sterimol/B2: 2.94372	Sterimol/B3: 4.01164
Sterimol/B4: 8.2555	Sterimol/L: 15.9097

Surface and Volume Properties
Accessible surface: 575.083	Positive charged surface: 378.18	Negative charged surface: 194.406	Volume: 328.25
Hydrophobic surface: 461.232	Hydrophilic surface: 113.851

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02599019
OTAVA-ZINC05511038