MMsINC Database Search


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MMsINC code: MMs01273022

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(CCN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H19N3O3/c24-19-18(12-14-13-21-17-9-5-4-8-16(14)17)22-20(25)23(19)10-11-26-15-6-2-1-3-7-15/h1-9,13,18,21H,10-12H2,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3501 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.99848	SlogP: 2.70977	Reactive groups: 0

Topological Properties
Globularity: 0.100152	Sterimol/B1: 2.68079	Sterimol/B2: 2.90785	Sterimol/B3: 5.50063
Sterimol/B4: 7.82415	Sterimol/L: 15.5319

Surface and Volume Properties
Accessible surface: 599.819	Positive charged surface: 354.975	Negative charged surface: 241.457	Volume: 329.5
Hydrophobic surface: 470.883	Hydrophilic surface: 128.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.