MMsINC Database Search


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MMsINC code: MMs03169803

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C18H20N2O3/c1-3-12-8-7-9-13(4-2)16(12)20-18(23)19-15-11-6-5-10-14(15)17(21)22/h5-11H,3-4H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0023 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.83328	SlogP: 2.81884	Reactive groups: 0

Topological Properties
Globularity: 0.0495472	Sterimol/B1: 2.4874	Sterimol/B2: 3.15188	Sterimol/B3: 3.38771
Sterimol/B4: 9.14019	Sterimol/L: 15.5856

Surface and Volume Properties
Accessible surface: 556.803	Positive charged surface: 320.906	Negative charged surface: 235.897	Volume: 304.75
Hydrophobic surface: 424.889	Hydrophilic surface: 131.914

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:

MMs03169802
PUBCHEM-ZINC04776668