MMsINC Database Search


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MMsINC code: MMs03580486

Type: Neutral
Formula: C₁₈H₂₀N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCOCCO)-c1ccccc1)C

InChI:

InChI=1/C18H19N5O4/c1-21-15-14(16(25)20-18(21)26)23-11-13(12-5-3-2-4-6-12)22(17(23)19-15)7-9-27-10-8-24/h2-6,11,24H,7-10H2,1H3,(H,20,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8048 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -3.7921	SlogP: 0.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0338676	Sterimol/B1: 2.70852	Sterimol/B2: 3.36022	Sterimol/B3: 3.63373
Sterimol/B4: 9.67876	Sterimol/L: 16.2039

Surface and Volume Properties
Accessible surface: 611.502	Positive charged surface: 453.231	Negative charged surface: 158.271	Volume: 332.75
Hydrophobic surface: 375.496	Hydrophilic surface: 236.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.