MMsINC Database Search


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MMsINC code: MMs00638137

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O=C(C)c1cc(NC(=O)c2ccc(nc2)C(=O)Nc2cc(ccc2)C(=O)C)ccc1

InChI:

InChI=1/C23H19N3O4/c1-14(27)16-5-3-7-19(11-16)25-22(29)18-9-10-21(24-13-18)23(30)26-20-8-4-6-17(12-20)15(2)28/h3-13H,1-2H3,(H,25,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.311 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -4.84418	SlogP: 3.9914	Reactive groups: 0

Topological Properties
Globularity: 0.00890103	Sterimol/B1: 2.29577	Sterimol/B2: 2.8007	Sterimol/B3: 3.72754
Sterimol/B4: 6.08425	Sterimol/L: 22.4705

Surface and Volume Properties
Accessible surface: 696.825	Positive charged surface: 392.672	Negative charged surface: 304.153	Volume: 375.375
Hydrophobic surface: 514.587	Hydrophilic surface: 182.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.