MMsINC Database Search


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MMsINC code: MMs02272917

Type: Neutral
Formula: C₁₄H₁₉N₄O₃+

SMILES:

O[N+](CCCNc1c2c(ncc1)cccc2[N+](=O)[O-])(C)C

InChI:

InChI=1/C14H19N4O3/c1-18(2,21)10-4-8-15-12-7-9-16-11-5-3-6-13(14(11)12)17(19)20/h3,5-7,9,21H,4,8,10H2,1-2H3,(H,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.91 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -2.43877	SlogP: 2.4106	Reactive groups: 0

Topological Properties
Globularity: 0.044564	Sterimol/B1: 2.10806	Sterimol/B2: 3.91801	Sterimol/B3: 4.49772
Sterimol/B4: 6.11093	Sterimol/L: 15.6938

Surface and Volume Properties
Accessible surface: 516.451	Positive charged surface: 355.59	Negative charged surface: 155.292	Volume: 272.125
Hydrophobic surface: 368.026	Hydrophilic surface: 148.425

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