MMsINC Database Search


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

MMsINC code: MMs01835537

Type: Ionized
Formula: C₁₂H₂₃N₄O₂+

SMILES:

O=C1NCCNC1CC(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C12H22N4O2/c1-2-15-5-7-16(8-6-15)11(17)9-10-12(18)14-4-3-13-10/h10,13H,2-9H2,1H3,(H,14,18)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4164 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: 0.02306	SlogP: -2.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0565487	Sterimol/B1: 2.45401	Sterimol/B2: 3.09281	Sterimol/B3: 3.68624
Sterimol/B4: 5.22749	Sterimol/L: 16.3718

Surface and Volume Properties
Accessible surface: 497.175	Positive charged surface: 418.398	Negative charged surface: 78.7774	Volume: 258.125
Hydrophobic surface: 336.446	Hydrophilic surface: 160.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01835536
IBS-ZINC02334661