MMsINC Database Search


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

MMsINC code: MMs00369471

Type: Ionized
Formula: C₁₅H₂₇N₅O₂+2

SMILES:

O=C(NCCC[NH2+]CCC[NH+](C)C)\C(=N\O)\c1ncccc1

InChI:

InChI=1/C15H25N5O2/c1-20(2)12-6-9-16-8-5-11-18-15(21)14(19-22)13-7-3-4-10-17-13/h3-4,7,10,16,22H,5-6,8-9,11-12H2,1-2H3,(H,18,21)/p+2/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4404 kcal/mol

Physical Properties
Molecular Weight: 309.414 g/mol	logS: -0.59195	SlogP: -2.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0273772	Sterimol/B1: 2.76849	Sterimol/B2: 3.73582	Sterimol/B3: 5.08143
Sterimol/B4: 5.4225	Sterimol/L: 19.5456

Surface and Volume Properties
Accessible surface: 641.037	Positive charged surface: 520.25	Negative charged surface: 120.787	Volume: 322
Hydrophobic surface: 426.96	Hydrophilic surface: 214.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs00369470
ASINEX-ZINC04755700