MMsINC Database Search


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MMsINC code: MMs02617951

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(Nc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c1-25-17-13-11-15(12-14-17)20-23-19-10-6-5-9-18(19)21(24-20)22-16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.386 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.80204	SlogP: 5.049	Reactive groups: 0

Topological Properties
Globularity: 0.0207228	Sterimol/B1: 2.55366	Sterimol/B2: 3.13048	Sterimol/B3: 5.58143
Sterimol/B4: 7.54532	Sterimol/L: 16.2524

Surface and Volume Properties
Accessible surface: 580.347	Positive charged surface: 345.155	Negative charged surface: 224.345	Volume: 320.875
Hydrophobic surface: 526.866	Hydrophilic surface: 53.481

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.