MMsINC Database Search


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

MMsINC code: MMs02841343

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(C(=O)NC)c1cc(ccc1)C([N+](C)(C)C)CC

InChI:

InChI=1/C14H22N2O2/c1-6-13(16(3,4)5)11-8-7-9-12(10-11)18-14(17)15-2/h7-10,13H,6H2,1-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.166 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.84231	SlogP: 2.6576	Reactive groups: 0

Topological Properties
Globularity: 0.127283	Sterimol/B1: 2.1682	Sterimol/B2: 4.26554	Sterimol/B3: 4.68272
Sterimol/B4: 5.39375	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 486.663	Positive charged surface: 392.108	Negative charged surface: 94.5553	Volume: 261
Hydrophobic surface: 357.857	Hydrophilic surface: 128.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.