MMsINC Database Search


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

MMsINC code: MMs02876951

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NCCC(=O)[O-])CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O3/c18-14(16-9-8-15(19)20)7-3-4-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,17H,3-4,7-9H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.44706 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.10428	SlogP: 0.74677	Reactive groups: 0

Topological Properties
Globularity: 0.0403147	Sterimol/B1: 2.53644	Sterimol/B2: 2.99765	Sterimol/B3: 3.8399
Sterimol/B4: 6.91437	Sterimol/L: 18.2387

Surface and Volume Properties
Accessible surface: 535.783	Positive charged surface: 325.716	Negative charged surface: 205.672	Volume: 266.25
Hydrophobic surface: 342.793	Hydrophilic surface: 192.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02876950
PUBCHEM-ZINC02149839