MMsINC Database Search


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MMsINC code: MMs01872148

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

O=C([O-])CCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C17H16N2O2/c20-16(21)10-5-11-18-17-12-6-1-3-8-14(12)19-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4018 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -3.95654	SlogP: 2.33	Reactive groups: 0

Topological Properties
Globularity: 0.0512032	Sterimol/B1: 2.51202	Sterimol/B2: 2.83981	Sterimol/B3: 3.13899
Sterimol/B4: 9.85432	Sterimol/L: 14.4491

Surface and Volume Properties
Accessible surface: 521.608	Positive charged surface: 286.874	Negative charged surface: 225.32	Volume: 273.625
Hydrophobic surface: 378.78	Hydrophilic surface: 142.828

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:

MMs01872147
IBS-ZINC03892262