MMsINC Database Search


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MMsINC code: MMs03501710

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

Oc1cc(O)c(cc1CC)/C(=N\Nc1ccccc1)/Cc1ncccc1

InChI:

InChI=1/C21H21N3O2/c1-2-15-12-18(21(26)14-20(15)25)19(13-17-10-6-7-11-22-17)24-23-16-8-4-3-5-9-16/h3-12,14,23,25-26H,2,13H2,1H3/b24-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.765 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.98165	SlogP: 4.11404	Reactive groups: 0

Topological Properties
Globularity: 0.0756951	Sterimol/B1: 3.15434	Sterimol/B2: 4.13039	Sterimol/B3: 5.36533
Sterimol/B4: 6.43727	Sterimol/L: 16.5603

Surface and Volume Properties
Accessible surface: 611.209	Positive charged surface: 386.45	Negative charged surface: 224.759	Volume: 345.125
Hydrophobic surface: 508.22	Hydrophilic surface: 102.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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.