MMsINC Database Search


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

MMsINC code: MMs02199285

Type: Neutral
Formula: C₁₆H₂₆N₄O₂+2

SMILES:

O=C(NCCC[N+]1(CCCC1)C)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C16H24N4O2/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-5-11-20(2)9-3-4-10-20/h6-7,12-13H,3-5,8-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5725 kcal/mol

Physical Properties
Molecular Weight: 306.41 g/mol	logS: -0.6384	SlogP: 1.0387	Reactive groups: 0

Topological Properties
Globularity: 0.033464	Sterimol/B1: 2.62503	Sterimol/B2: 3.62614	Sterimol/B3: 4.14868
Sterimol/B4: 6.88931	Sterimol/L: 18.8815

Surface and Volume Properties
Accessible surface: 591.577	Positive charged surface: 475.135	Negative charged surface: 116.442	Volume: 311.5
Hydrophobic surface: 382.676	Hydrophilic surface: 208.901

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

Ions/Tautomers related molecules: no related molecules available.