MMsINC Database Search


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MMsINC code: MMs02903868

Type: Ionized
Formula: C₁₇H₂₀N₃O₄+

SMILES:

O1c2c(ccc(NC(=O)C3N(CCC3)C(=O)C[NH3+])c2)C(=CC1=O)C

InChI:

InChI=1/C17H19N3O4/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.172 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.58942	SlogP: 0.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0702878	Sterimol/B1: 2.72442	Sterimol/B2: 4.4357	Sterimol/B3: 4.96914
Sterimol/B4: 5.26787	Sterimol/L: 16.5462

Surface and Volume Properties
Accessible surface: 594.409	Positive charged surface: 398.857	Negative charged surface: 195.552	Volume: 307.25
Hydrophobic surface: 390.969	Hydrophilic surface: 203.44

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

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:

MMs02903867
PUBCHEM-ZINC02579073