MMsINC Database Search


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

MMsINC code: MMs03159851

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H25N3O2/c1-3-20-10-4-5-15(20)12-19-17(22)16(21)18-11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1617 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -2.93059	SlogP: 0.06102	Reactive groups: 0

Topological Properties
Globularity: 0.0469391	Sterimol/B1: 2.52322	Sterimol/B2: 3.19679	Sterimol/B3: 4.12639
Sterimol/B4: 6.72045	Sterimol/L: 18.1948

Surface and Volume Properties
Accessible surface: 602.734	Positive charged surface: 439.896	Negative charged surface: 162.838	Volume: 319.75
Hydrophobic surface: 461.932	Hydrophilic surface: 140.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03159850
PUBCHEM-ZINC04700132