MMsINC Database Search


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

MMsINC code: MMs00362422

Type: Ionized
Formula: C₁₁H₁₉N₂O₂+

SMILES:

O=C1N(C)C(=O)CC1[NH+]1CCC(CC1)C

InChI:

InChI=1/C11H18N2O2/c1-8-3-5-13(6-4-8)9-7-10(14)12(2)11(9)15/h8-9H,3-7H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4843 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.21806	SlogP: -0.9415	Reactive groups: 0

Topological Properties
Globularity: 0.162822	Sterimol/B1: 2.96414	Sterimol/B2: 3.49301	Sterimol/B3: 3.99122
Sterimol/B4: 4.36091	Sterimol/L: 12.8627

Surface and Volume Properties
Accessible surface: 422.347	Positive charged surface: 329.595	Negative charged surface: 92.7516	Volume: 215
Hydrophobic surface: 315.011	Hydrophilic surface: 107.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00362421
ASINEX-ZINC04712968