MMsINC Database Search


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MMsINC code: MMs01335166

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1O)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-19-11-10-13(12-18(19)25)20-22-15-7-3-2-6-14(15)21-23-16-8-4-5-9-17(16)24(20)21/h2-12,20,22,25H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.966 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.66661	SlogP: 4.4854	Reactive groups: 0

Topological Properties
Globularity: 0.216234	Sterimol/B1: 2.31677	Sterimol/B2: 4.05972	Sterimol/B3: 5.85035
Sterimol/B4: 8.48967	Sterimol/L: 14.0403

Surface and Volume Properties
Accessible surface: 582.671	Positive charged surface: 370.099	Negative charged surface: 212.573	Volume: 324.875
Hydrophobic surface: 478.074	Hydrophilic surface: 104.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.