MMsINC Database Search


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MMsINC code: MMs03188073

Type: Neutral
Formula: C₁₈H₂₄N₃O₄+

SMILES:

O=C1NC(C(=O)CCCCC(OCC)=O)=C(N1)C[n+]1ccc(cc1)C

InChI:

InChI=1/C18H23N3O4/c1-3-25-16(23)7-5-4-6-15(22)17-14(19-18(24)20-17)12-21-10-8-13(2)9-11-21/h8-11H,3-7,12H2,1-2H3,(H-,19,20,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2491 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -2.50394	SlogP: 1.76592	Reactive groups: 1

Topological Properties
Globularity: 0.0386653	Sterimol/B1: 3.53071	Sterimol/B2: 3.77829	Sterimol/B3: 4.2293
Sterimol/B4: 7.67652	Sterimol/L: 19.6084

Surface and Volume Properties
Accessible surface: 654.519	Positive charged surface: 474.096	Negative charged surface: 180.422	Volume: 335.625
Hydrophobic surface: 440.827	Hydrophilic surface: 213.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.