MMsINC Database Search


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

MMsINC code: MMs03209628

Type: Ionized
Formula: C₁₃H₂₇N₅O₃+2

SMILES:

O=C(NC(CCCC[NH3+])C(=O)NCC(=O)N)C1[NH2+]CCC1

InChI:

InChI=1/C13H25N5O3/c14-6-2-1-4-10(12(20)17-8-11(15)19)18-13(21)9-5-3-7-16-9/h9-10,16H,1-8,14H2,(H2,15,19)(H,17,20)(H,18,21)/p+2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0449 kcal/mol

Physical Properties
Molecular Weight: 301.391 g/mol	logS: -0.78145	SlogP: -3.7893	Reactive groups: 0

Topological Properties
Globularity: 0.084117	Sterimol/B1: 3.16853	Sterimol/B2: 3.72453	Sterimol/B3: 6.72704
Sterimol/B4: 6.89196	Sterimol/L: 15.1117

Surface and Volume Properties
Accessible surface: 599.225	Positive charged surface: 495.344	Negative charged surface: 103.881	Volume: 300.75
Hydrophobic surface: 291.082	Hydrophilic surface: 308.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03209627
PUBCHEM-ZINC05134637