MMsINC Database Search


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MMsINC code: MMs00139259

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1c(cccc1C)C)Cn1c2c(cccc2)c(C#N)c1C

InChI:

InChI=1/C20H19N3O/c1-13-7-6-8-14(2)20(13)22-19(24)12-23-15(3)17(11-21)16-9-4-5-10-18(16)23/h4-10H,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.83 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.55048	SlogP: 4.34334	Reactive groups: 0

Topological Properties
Globularity: 0.108949	Sterimol/B1: 2.52678	Sterimol/B2: 4.03526	Sterimol/B3: 4.04104
Sterimol/B4: 7.65043	Sterimol/L: 14.5195

Surface and Volume Properties
Accessible surface: 564.298	Positive charged surface: 321.313	Negative charged surface: 238.171	Volume: 322.75
Hydrophobic surface: 467.78	Hydrophilic surface: 96.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.