MMsINC Database Search


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MMsINC code: MMs01673803

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)c2nc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C20H19N3O3/c1-23(13-19(24)21-15-8-10-16(26-2)11-9-15)20(25)18-12-7-14-5-3-4-6-17(14)22-18/h3-12H,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.984 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.21329	SlogP: 2.9541	Reactive groups: 0

Topological Properties
Globularity: 0.0578055	Sterimol/B1: 2.53579	Sterimol/B2: 3.5938	Sterimol/B3: 4.61933
Sterimol/B4: 5.9481	Sterimol/L: 20.0857

Surface and Volume Properties
Accessible surface: 617.257	Positive charged surface: 404.022	Negative charged surface: 208.255	Volume: 334.625
Hydrophobic surface: 520.472	Hydrophilic surface: 96.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.