MMsINC Database Search


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MMsINC code: MMs00376636

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C20H17N3O2/c1-24-18-9-8-14(10-19(18)25-2)15-11-17(13-6-4-3-5-7-13)23-20(22)16(15)12-21/h3-11H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.561 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.43213	SlogP: 3.88668	Reactive groups: 0

Topological Properties
Globularity: 0.0686274	Sterimol/B1: 2.25026	Sterimol/B2: 2.54971	Sterimol/B3: 4.77985
Sterimol/B4: 8.52207	Sterimol/L: 16.3532

Surface and Volume Properties
Accessible surface: 580.522	Positive charged surface: 381.571	Negative charged surface: 190.674	Volume: 321.375
Hydrophobic surface: 435.325	Hydrophilic surface: 145.197

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.