MMsINC Database Search


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

MMsINC code: MMs03472391

Type: Ionized
Formula: C₁₄H₂₇N₄O₃+

SMILES:

O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1CC[NH2+]CC1

InChI:

InChI=1/C14H26N4O3/c1-9(2)7-11(14(21)17-8-12(15)19)18-13(20)10-3-5-16-6-4-10/h9-11,16H,3-8H2,1-2H3,(H2,15,19)(H,17,21)(H,18,20)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5173 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -1.82507	SlogP: -1.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0920713	Sterimol/B1: 2.32864	Sterimol/B2: 2.62223	Sterimol/B3: 4.52085
Sterimol/B4: 8.01866	Sterimol/L: 16.7692

Surface and Volume Properties
Accessible surface: 582.739	Positive charged surface: 453.2	Negative charged surface: 129.539	Volume: 302.5
Hydrophobic surface: 303.517	Hydrophilic surface: 279.222

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03472390
PUBCHEM-ZINC05976983