MMsINC Database Search


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MMsINC code: MMs03828679

Type: Ionized
Formula: C₁₈H₂₂N₃O₄+

SMILES:

o1cccc1C[NH+]1CCCN(CC1)C(=O)c1ncc(cc1)C(OC)=O

InChI:

InChI=1/C18H21N3O4/c1-24-18(23)14-5-6-16(19-12-14)17(22)21-8-3-7-20(9-10-21)13-15-4-2-11-25-15/h2,4-6,11-12H,3,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2882 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -2.44511	SlogP: 0.6586	Reactive groups: 0

Topological Properties
Globularity: 0.0498454	Sterimol/B1: 3.17935	Sterimol/B2: 3.5887	Sterimol/B3: 3.64769
Sterimol/B4: 8.50036	Sterimol/L: 15.2357

Surface and Volume Properties
Accessible surface: 606.337	Positive charged surface: 432.936	Negative charged surface: 173.401	Volume: 333.125
Hydrophobic surface: 500.322	Hydrophilic surface: 106.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03828678
PUBCHEM-ZINC06626731