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MMsINC code: MMs01930372

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O(CC[NH+]1CCn2c(nc3cc(NC(=O)CCC)ccc23)C1)C

InChI:

InChI=1/C17H24N4O2/c1-3-4-17(22)18-13-5-6-15-14(11-13)19-16-12-20(9-10-23-2)7-8-21(15)16/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2927 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.59539	SlogP: 1.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0392632	Sterimol/B1: 3.69445	Sterimol/B2: 3.72143	Sterimol/B3: 4.25031
Sterimol/B4: 5.6237	Sterimol/L: 19.373

Surface and Volume Properties
Accessible surface: 616.222	Positive charged surface: 487.232	Negative charged surface: 128.99	Volume: 322
Hydrophobic surface: 497.538	Hydrophilic surface: 118.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01930371
IBS-ZINC05207214