MMsINC Database Search


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MMsINC code: MMs00102005

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)CCC)c(NC(=O)CCC)cc1

InChI:

InChI=1/C15H20N2O4/c1-3-5-13(18)16-11-8-7-10(15(20)21)9-12(11)17-14(19)6-4-2/h7-9H,3-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4314 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.46761	SlogP: 1.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0240658	Sterimol/B1: 2.53347	Sterimol/B2: 2.92657	Sterimol/B3: 3.32092
Sterimol/B4: 10.5003	Sterimol/L: 14.9515

Surface and Volume Properties
Accessible surface: 570.79	Positive charged surface: 355.968	Negative charged surface: 214.822	Volume: 284.375
Hydrophobic surface: 360.405	Hydrophilic surface: 210.385

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:

MMs00102004
ASINEX-ZINC00261827