MMsINC Database Search


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MMsINC code: MMs02230104

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C([O-])Cc1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C15H20N2O3/c18-14(19)10-11-6-8-13(9-7-11)17-15(20)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6368 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.19065	SlogP: 1.43317	Reactive groups: 0

Topological Properties
Globularity: 0.0376	Sterimol/B1: 2.45006	Sterimol/B2: 3.34953	Sterimol/B3: 3.59531
Sterimol/B4: 4.91419	Sterimol/L: 17.6371

Surface and Volume Properties
Accessible surface: 529.658	Positive charged surface: 341.659	Negative charged surface: 187.999	Volume: 270.5
Hydrophobic surface: 385.459	Hydrophilic surface: 144.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02230103
NCID-ZINC01569461