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MMsINC code: MMs01736807

Type: Ionized
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCC[NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C17H21N5O2/c1-20(2)9-6-10-21-12-18-15-14(21)16(23)19-17(24)22(15)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.7976 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -2.63749	SlogP: 0.8205	Reactive groups: 0

Topological Properties
Globularity: 0.134418	Sterimol/B1: 4.01817	Sterimol/B2: 4.1886	Sterimol/B3: 4.70246
Sterimol/B4: 5.55069	Sterimol/L: 15.4561

Surface and Volume Properties
Accessible surface: 588.181	Positive charged surface: 443.07	Negative charged surface: 145.111	Volume: 322.25
Hydrophobic surface: 405.302	Hydrophilic surface: 182.879

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:

MMs01736806
IBS-ZINC00485754