MMsINC Database Search


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MMsINC code: MMs03361218

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1c2c(ccc1\C=N\c1nc3c(n1CC)cccc3)cccc2

InChI:

InChI=1/C20H17N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-15-12-11-14-7-3-4-8-16(14)19(15)24/h3-13,24H,2H2,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8293 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -6.06821	SlogP: 4.932	Reactive groups: 0

Topological Properties
Globularity: 0.0131591	Sterimol/B1: 2.07871	Sterimol/B2: 2.5404	Sterimol/B3: 3.44969
Sterimol/B4: 7.48461	Sterimol/L: 17.8911

Surface and Volume Properties
Accessible surface: 564.969	Positive charged surface: 339.352	Negative charged surface: 215.279	Volume: 311.25
Hydrophobic surface: 479.724	Hydrophilic surface: 85.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.