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MMsINC code: MMs00293970

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O=C1C2C(N=C(C)C(C(OCCCC)=O)C2c2cccnc2)=CCC1

InChI:

InChI=1/C20H24N2O3/c1-3-4-11-25-20(24)17-13(2)22-15-8-5-9-16(23)19(15)18(17)14-7-6-10-21-12-14/h6-8,10,12,17-19H,3-5,9,11H2,1-2H3/t17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4991 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.39938	SlogP: 3.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0728403	Sterimol/B1: 3.47316	Sterimol/B2: 3.70703	Sterimol/B3: 5.41894
Sterimol/B4: 6.86586	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 607.059	Positive charged surface: 428.576	Negative charged surface: 178.483	Volume: 339.125
Hydrophobic surface: 494.294	Hydrophilic surface: 112.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00293973
ASINEX-ZINC03903230