MMsINC Database Search


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MMsINC code: MMs01494943

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C22H19N3O4/c1-15-24-19-12-16(9-10-20(19)25(15)17-6-3-2-4-7-17)22(27)29-14-21(26)23-13-18-8-5-11-28-18/h2-12H,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3499 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -5.58851	SlogP: 3.66652	Reactive groups: 0

Topological Properties
Globularity: 0.0208729	Sterimol/B1: 2.45771	Sterimol/B2: 3.19943	Sterimol/B3: 3.68217
Sterimol/B4: 7.4619	Sterimol/L: 21.3557

Surface and Volume Properties
Accessible surface: 699.644	Positive charged surface: 392.141	Negative charged surface: 307.503	Volume: 365.75
Hydrophobic surface: 560.969	Hydrophilic surface: 138.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.