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MMsINC code: MMs03023156

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O(C(=O)c1cccnc1Nc1ccccc1)CC[NH+](CC)CC

InChI:

InChI=1/C18H23N3O2/c1-3-21(4-2)13-14-23-18(22)16-11-8-12-19-17(16)20-15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5212 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.96797	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.106357	Sterimol/B1: 2.06455	Sterimol/B2: 2.61409	Sterimol/B3: 6.5501
Sterimol/B4: 7.81167	Sterimol/L: 16.2028

Surface and Volume Properties
Accessible surface: 602.073	Positive charged surface: 423.986	Negative charged surface: 178.087	Volume: 327.875
Hydrophobic surface: 503.89	Hydrophilic surface: 98.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03023155
PUBCHEM-ZINC03616279