MMsINC Database Search


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MMsINC code: MMs00133130

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)Cn1c3cc(C)c(cc3nc1)C)cc2

InChI:

InChI=1/C19H19N3O3/c1-12-7-15-16(8-13(12)2)22(11-20-15)10-19(23)21-14-3-4-17-18(9-14)25-6-5-24-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0321 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.89246	SlogP: 3.32944	Reactive groups: 0

Topological Properties
Globularity: 0.0735641	Sterimol/B1: 2.95916	Sterimol/B2: 3.28247	Sterimol/B3: 4.58673
Sterimol/B4: 7.33491	Sterimol/L: 17.4392

Surface and Volume Properties
Accessible surface: 595.883	Positive charged surface: 413.972	Negative charged surface: 181.91	Volume: 320.75
Hydrophobic surface: 511.348	Hydrophilic surface: 84.535

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.