MMsINC Database Search


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MMsINC code: MMs00615508

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H17N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-16-15-8-4-3-7-14(15)11-12-19(16)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)=73.1016 kcal/mol

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

Topological Properties
Globularity: 0.0149811	Sterimol/B1: 2.05022	Sterimol/B2: 2.56258	Sterimol/B3: 3.42913
Sterimol/B4: 7.89414	Sterimol/L: 16.6239

Surface and Volume Properties
Accessible surface: 560.174	Positive charged surface: 331.279	Negative charged surface: 218.821	Volume: 312.875
Hydrophobic surface: 470.296	Hydrophilic surface: 89.878

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.