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MMsINC code: MMs02816539

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(cncc1)c3C)COC(=O)NC

InChI:

InChI=1/C20H19N3O3/c1-11-15-9-22-7-6-13(15)16(10-26-20(24)21-2)19-18(11)14-8-12(25-3)4-5-17(14)23-19/h4-9,23H,10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8229 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.88845	SlogP: 4.30872	Reactive groups: 0

Topological Properties
Globularity: 0.0400507	Sterimol/B1: 2.77794	Sterimol/B2: 3.39466	Sterimol/B3: 3.67299
Sterimol/B4: 8.54701	Sterimol/L: 17.3429

Surface and Volume Properties
Accessible surface: 599.979	Positive charged surface: 420.79	Negative charged surface: 156.722	Volume: 329.25
Hydrophobic surface: 488.571	Hydrophilic surface: 111.408

Pharmacophoric Properties
Hydrogen bond donors: 2	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.