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MMsINC code: MMs03235981

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C20H17N3O/c1-2-19(24)20(23-18-13-6-5-12-17(18)21-22-23)16-11-7-9-14-8-3-4-10-15(14)16/h3-13,20H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4461 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.23693	SlogP: 4.2485	Reactive groups: 1

Topological Properties
Globularity: 0.321173	Sterimol/B1: 1.97651	Sterimol/B2: 3.93746	Sterimol/B3: 5.90569
Sterimol/B4: 9.09587	Sterimol/L: 13.4398

Surface and Volume Properties
Accessible surface: 559.418	Positive charged surface: 287.583	Negative charged surface: 260.976	Volume: 310.375
Hydrophobic surface: 473.879	Hydrophilic surface: 85.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.