MMsINC Database Search


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

MMsINC code: MMs02643249

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C17H26N2O2/c1-13(2)18-17(20)15-8-10-19(11-9-15)12-14-4-6-16(21-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3994 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.41817	SlogP: 1.2811	Reactive groups: 0

Topological Properties
Globularity: 0.0553152	Sterimol/B1: 2.10331	Sterimol/B2: 3.64799	Sterimol/B3: 4.0584
Sterimol/B4: 7.49419	Sterimol/L: 18.3133

Surface and Volume Properties
Accessible surface: 591.597	Positive charged surface: 453.428	Negative charged surface: 138.168	Volume: 314.875
Hydrophobic surface: 489.467	Hydrophilic surface: 102.13

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

MMs02643248
PUBCHEM-ZINC00236080