MMsINC Database Search


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MMsINC code: MMs01001856

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(cc(c2)C)C)-c2c1cccc2

InChI:

InChI=1/C20H19N3O2/c1-13-7-14(2)9-16(8-13)22-19(24)11-23-20-15(10-21-23)12-25-18-6-4-3-5-17(18)20/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.847 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.22716	SlogP: 4.23084	Reactive groups: 0

Topological Properties
Globularity: 0.125084	Sterimol/B1: 3.25071	Sterimol/B2: 4.38072	Sterimol/B3: 5.06256
Sterimol/B4: 6.0325	Sterimol/L: 15.7212

Surface and Volume Properties
Accessible surface: 589.808	Positive charged surface: 387.677	Negative charged surface: 202.131	Volume: 324.25
Hydrophobic surface: 507.368	Hydrophilic surface: 82.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.