MMsINC Database Search


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MMsINC code: MMs02522109

Type: Ionized
Formula: C₁₉H₂₇N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)C(CC)CC)cc(NC(=O)C(CC)CC)c1

InChI:

InChI=1/C19H28N2O4/c1-5-12(6-2)17(22)20-15-9-14(19(24)25)10-16(11-15)21-18(23)13(7-3)8-4/h9-13H,5-8H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6575 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.90159	SlogP: 2.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0970667	Sterimol/B1: 3.03859	Sterimol/B2: 4.1182	Sterimol/B3: 5.63189
Sterimol/B4: 8.04931	Sterimol/L: 16.6985

Surface and Volume Properties
Accessible surface: 663.745	Positive charged surface: 419.123	Negative charged surface: 244.622	Volume: 352.375
Hydrophobic surface: 436.683	Hydrophilic surface: 227.062

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

MMs02522108
NIH-ZINC00618712