MMsINC Database Search


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MMsINC code: MMs02360929

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C([O-])c1ccc(cc1)-c1ccc(NC(=O)CCC(C)C)cc1

InChI:

InChI=1/C19H21NO3/c1-13(2)3-12-18(21)20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5242 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -5.99799	SlogP: 3.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0164396	Sterimol/B1: 2.57064	Sterimol/B2: 2.64313	Sterimol/B3: 3.2951
Sterimol/B4: 4.79929	Sterimol/L: 20.9324

Surface and Volume Properties
Accessible surface: 603.501	Positive charged surface: 342.54	Negative charged surface: 255.895	Volume: 315.875
Hydrophobic surface: 430.032	Hydrophilic surface: 173.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02360928
NCID-ZINC01746761