MMsINC Database Search


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

MMsINC code: MMs03264641

Type: Ionized
Formula: C₁₅H₂₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C15H25N3O2/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15(14)18(19)20/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6036 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.23024	SlogP: 2.1001	Reactive groups: 0

Topological Properties
Globularity: 0.137725	Sterimol/B1: 2.34888	Sterimol/B2: 4.11646	Sterimol/B3: 4.24276
Sterimol/B4: 8.29739	Sterimol/L: 14.2936

Surface and Volume Properties
Accessible surface: 561.383	Positive charged surface: 370.513	Negative charged surface: 190.87	Volume: 299.125
Hydrophobic surface: 419.085	Hydrophilic surface: 142.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03264640
PUBCHEM-ZINC05422161