MMsINC Database Search


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MMsINC code: MMs01695851

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1cc(O)ccc1-c1n(nc(C)c1-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-14-20(18-9-5-6-12-22-18)21(17-11-10-16(25)13-19(17)26)24(23-14)15-7-3-2-4-8-15/h2-13,25-26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.46 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.6605	SlogP: 4.32092	Reactive groups: 0

Topological Properties
Globularity: 0.129991	Sterimol/B1: 2.39136	Sterimol/B2: 3.71735	Sterimol/B3: 4.08814
Sterimol/B4: 10.5013	Sterimol/L: 15.0733

Surface and Volume Properties
Accessible surface: 580.386	Positive charged surface: 355.305	Negative charged surface: 225.081	Volume: 331.875
Hydrophobic surface: 478.23	Hydrophilic surface: 102.156

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.