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MMsINC code: MMs03402067

Type: Neutral
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)CC)cc2)C

InChI:

InChI=1/C17H24N4O2/c1-3-17(22)18-13-4-5-15-14(12-13)19-16(20(15)2)6-7-21-8-10-23-11-9-21/h4-5,12H,3,6-11H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7987 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.14164	SlogP: 1.57477	Reactive groups: 0

Topological Properties
Globularity: 0.0444854	Sterimol/B1: 2.08474	Sterimol/B2: 3.18145	Sterimol/B3: 3.75122
Sterimol/B4: 7.87754	Sterimol/L: 17.8157

Surface and Volume Properties
Accessible surface: 593.637	Positive charged surface: 483.16	Negative charged surface: 110.477	Volume: 318.875
Hydrophobic surface: 454.552	Hydrophilic surface: 139.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03402068
PUBCHEM-ZINC05824665