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MMsINC code: MMs00775233

Type: Ionized
Formula: C₁₆H₂₅N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC([NH2+]CC2)C)cc1N1CCCCC1

InChI:

InChI=1/C16H24N4O2/c1-13-12-19(10-7-17-13)14-5-6-15(20(21)22)16(11-14)18-8-3-2-4-9-18/h5-6,11,13,17H,2-4,7-10,12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.981 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -3.00268	SlogP: 1.357	Reactive groups: 0

Topological Properties
Globularity: 0.0738392	Sterimol/B1: 2.72528	Sterimol/B2: 4.51605	Sterimol/B3: 4.63186
Sterimol/B4: 5.15585	Sterimol/L: 15.5944

Surface and Volume Properties
Accessible surface: 550.777	Positive charged surface: 411.937	Negative charged surface: 138.84	Volume: 304.25
Hydrophobic surface: 410.765	Hydrophilic surface: 140.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00775232
CHEMBRIDGE-ZINC04662894