MMsINC Database Search


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

MMsINC code: MMs00839249

Type: Ionized
Formula: C₁₇H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)CCCC(=O)[O-]

InChI:

InChI=1/C17H24N2O3/c1-13-5-3-6-15(14(13)2)18-9-11-19(12-10-18)16(20)7-4-8-17(21)22/h3,5-6H,4,7-12H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8661 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -2.384	SlogP: 0.87224	Reactive groups: 0

Topological Properties
Globularity: 0.0643259	Sterimol/B1: 2.40871	Sterimol/B2: 3.4817	Sterimol/B3: 4.00902
Sterimol/B4: 5.85528	Sterimol/L: 18.0082

Surface and Volume Properties
Accessible surface: 569.293	Positive charged surface: 369.954	Negative charged surface: 199.34	Volume: 307.25
Hydrophobic surface: 425.967	Hydrophilic surface: 143.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00839248
CHEMDIV-ZINC00204873