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MMsINC code: MMs01948032

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1

InChI:

InChI=1/C18H22N4O2/c1-24-14-4-2-13(3-5-14)17(23)22-10-7-18(8-11-22)16-15(6-9-21-18)19-12-20-16/h2-5,12,21H,6-11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8233 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.63216	SlogP: 0.98077	Reactive groups: 0

Topological Properties
Globularity: 0.0985819	Sterimol/B1: 2.38562	Sterimol/B2: 4.34079	Sterimol/B3: 5.03479
Sterimol/B4: 6.1328	Sterimol/L: 17.0316

Surface and Volume Properties
Accessible surface: 574.778	Positive charged surface: 460.407	Negative charged surface: 114.371	Volume: 320.625
Hydrophobic surface: 463.34	Hydrophilic surface: 111.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01948031
IBS-ZINC05451277