MMsINC Database Search


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MMsINC code: MMs01714858

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ncccc1C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H23N3O4/c1-14-5-6-16(12-15(14)2)22-18(24)13-27-20(25)17-4-3-7-21-19(17)23-8-10-26-11-9-23/h3-7,12H,8-11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.85 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.98289	SlogP: 2.33054	Reactive groups: 0

Topological Properties
Globularity: 0.0342749	Sterimol/B1: 3.51466	Sterimol/B2: 3.97966	Sterimol/B3: 5.10258
Sterimol/B4: 5.28861	Sterimol/L: 18.5264

Surface and Volume Properties
Accessible surface: 663.903	Positive charged surface: 482.604	Negative charged surface: 181.299	Volume: 354.25
Hydrophobic surface: 566	Hydrophilic surface: 97.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.