MMsINC Database Search


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MMsINC code: MMs00259670

Type: Neutral
Formula: C₁₆H₂₆N₄O₃+2

SMILES:

O1CC[N+](CC1)(CCCNC(=O)c1ccc([n+](c1)C)\C=N\O)C

InChI:

InChI=1/C16H24N4O3/c1-19-13-14(4-5-15(19)12-18-22)16(21)17-6-3-7-20(2)8-10-23-11-9-20/h4-5,12-13H,3,6-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.2 kcal/mol

Physical Properties
Molecular Weight: 322.409 g/mol	logS: -0.3775	SlogP: 0.2751	Reactive groups: 0

Topological Properties
Globularity: 0.0263667	Sterimol/B1: 2.74456	Sterimol/B2: 3.29922	Sterimol/B3: 3.83928
Sterimol/B4: 6.92596	Sterimol/L: 19.1041

Surface and Volume Properties
Accessible surface: 599.356	Positive charged surface: 490.692	Negative charged surface: 108.663	Volume: 320.25
Hydrophobic surface: 378.778	Hydrophilic surface: 220.578

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

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Ions/Tautomers related molecules: no related molecules available.