MMsINC Database Search


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MMsINC code: MMs00091526

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1C2=C(Nc3c(NC2c2ccncc2)cccc3)CC(C1)(C)C

InChI:

InChI=1/C20H21N3O/c1-20(2)11-16-18(17(24)12-20)19(13-7-9-21-10-8-13)23-15-6-4-3-5-14(15)22-16/h3-10,19,22-23H,11-12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.087 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.6936	SlogP: 4.399	Reactive groups: 1

Topological Properties
Globularity: 0.173914	Sterimol/B1: 2.77932	Sterimol/B2: 4.96794	Sterimol/B3: 5.3764
Sterimol/B4: 6.43846	Sterimol/L: 13.3784

Surface and Volume Properties
Accessible surface: 531.578	Positive charged surface: 383.026	Negative charged surface: 148.552	Volume: 314.25
Hydrophobic surface: 418.066	Hydrophilic surface: 113.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.