MMsINC Database Search


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

MMsINC code: MMs01948875

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H22N4O2/c21-12-11-19-7-9-20(10-8-19)16(22)6-5-15-17-13-3-1-2-4-14(13)18-15/h1-4,21H,5-12H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1136 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -1.43973	SlogP: -0.78513	Reactive groups: 0

Topological Properties
Globularity: 0.0355093	Sterimol/B1: 3.13708	Sterimol/B2: 3.51411	Sterimol/B3: 3.53398
Sterimol/B4: 5.87979	Sterimol/L: 18.0553

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 443.462	Negative charged surface: 134.319	Volume: 302.75
Hydrophobic surface: 439.593	Hydrophilic surface: 138.188

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01948874
IBS-ZINC05452127