MMsINC Database Search


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MMsINC code: MMs03136810

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

Oc1ccc(cc1\C=N\NC(=O)c1cccnc1)C(C)(C)C

InChI:

InChI=1/C17H19N3O2/c1-17(2,3)14-6-7-15(21)13(9-14)11-19-20-16(22)12-5-4-8-18-10-12/h4-11,21H,1-3H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.792 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.93764	SlogP: 2.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0229759	Sterimol/B1: 3.58525	Sterimol/B2: 3.66088	Sterimol/B3: 4.16807
Sterimol/B4: 4.64799	Sterimol/L: 18.2184

Surface and Volume Properties
Accessible surface: 565.848	Positive charged surface: 381.278	Negative charged surface: 184.57	Volume: 296.75
Hydrophobic surface: 389.586	Hydrophilic surface: 176.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.