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MMsINC code: MMs03520352

Type: Neutral
Formula: C₁₄H₂₄N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCC)NCCOC)C

InChI:

InChI=1/C14H23N5O3/c1-4-5-6-8-19-10-11(16-13(19)15-7-9-22-3)18(2)14(21)17-12(10)20/h4-9H2,1-3H3,(H2,15,16,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.2915 kcal/mol

Physical Properties
Molecular Weight: 310.378 g/mol	logS: -2.87019	SlogP: 1.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0653582	Sterimol/B1: 2.33971	Sterimol/B2: 2.91932	Sterimol/B3: 3.58469
Sterimol/B4: 10.2883	Sterimol/L: 14.2908

Surface and Volume Properties
Accessible surface: 583.606	Positive charged surface: 484.21	Negative charged surface: 99.3967	Volume: 300
Hydrophobic surface: 403.259	Hydrophilic surface: 180.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.