MMsINC Database Search


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MMsINC code: MMs00974567

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H19N3O4/c1-3-27-15-7-5-14(6-8-15)23-19(25)12-24-20-16-10-13(2)4-9-18(16)28-21(26)17(20)11-22-24/h4-11H,3,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.019 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.83835	SlogP: 3.69492	Reactive groups: 0

Topological Properties
Globularity: 0.0894515	Sterimol/B1: 3.23265	Sterimol/B2: 5.16757	Sterimol/B3: 5.17353
Sterimol/B4: 6.26645	Sterimol/L: 17.6905

Surface and Volume Properties
Accessible surface: 637.179	Positive charged surface: 398.234	Negative charged surface: 238.945	Volume: 349.125
Hydrophobic surface: 481.125	Hydrophilic surface: 156.054

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.