MMsINC Database Search


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MMsINC code: MMs02328878

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1C(OC)=O)c1ncccc1

InChI:

InChI=1/C23H19N3O3/c1-29-23(28)16-8-2-3-9-18(16)26-21(19-10-4-5-13-24-19)17-12-11-15-7-6-14-25-20(15)22(17)27/h2-14,21,26-27H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.023 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.22024	SlogP: 4.419	Reactive groups: 0

Topological Properties
Globularity: 0.207781	Sterimol/B1: 2.17783	Sterimol/B2: 4.26754	Sterimol/B3: 5.62574
Sterimol/B4: 10.3107	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 651.591	Positive charged surface: 436.195	Negative charged surface: 210.211	Volume: 365.25
Hydrophobic surface: 570.781	Hydrophilic surface: 80.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.