MMsINC Database Search


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

MMsINC code: MMs03757771

Type: Neutral
Formula: C₁₄H₂₁N₄O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c[n+](c12)C1CCCC1)CCCC

InChI:

InChI=1/C14H20N4O2/c1-2-3-8-17-12-11(13(19)16-14(17)20)18(9-15-12)10-6-4-5-7-10/h9-10H,2-8H2,1H3,(H,16,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.22367 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.77005	SlogP: 1.9827	Reactive groups: 0

Topological Properties
Globularity: 0.0713753	Sterimol/B1: 2.22496	Sterimol/B2: 2.73252	Sterimol/B3: 4.09732
Sterimol/B4: 6.90213	Sterimol/L: 15.3519

Surface and Volume Properties
Accessible surface: 509.603	Positive charged surface: 381.055	Negative charged surface: 128.548	Volume: 269.375
Hydrophobic surface: 332.635	Hydrophilic surface: 176.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules: no related molecules available.