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MMsINC code: MMs02039223

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O(C(=O)CNC(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C18H24N4O3/c1-2-25-17(24)11-19-16(23)12-22-9-7-13(8-10-22)18-20-14-5-3-4-6-15(14)21-18/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1884 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.87982	SlogP: 0.0045	Reactive groups: 1

Topological Properties
Globularity: 0.0258804	Sterimol/B1: 2.87677	Sterimol/B2: 3.35597	Sterimol/B3: 3.63656
Sterimol/B4: 5.68394	Sterimol/L: 23.099

Surface and Volume Properties
Accessible surface: 655.638	Positive charged surface: 468.121	Negative charged surface: 187.517	Volume: 340.375
Hydrophobic surface: 479.528	Hydrophilic surface: 176.11

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02039222
IFLAB-ZINC04315135