MMsINC Database Search


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

MMsINC code: MMs00701990

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C19H21NO3/c21-18(11-12-19(22)23)20-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9734 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.45684	SlogP: 1.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0920113	Sterimol/B1: 2.16066	Sterimol/B2: 3.60498	Sterimol/B3: 4.24841
Sterimol/B4: 9.2175	Sterimol/L: 17.3311

Surface and Volume Properties
Accessible surface: 595.598	Positive charged surface: 345.369	Negative charged surface: 250.229	Volume: 314.25
Hydrophobic surface: 448.308	Hydrophilic surface: 147.29

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:

MMs00701989
CHEMBRIDGE-ZINC02085841