MMsINC Database Search


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MMsINC code: MMs02262691

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O1c2c(-c3nc(C)c(cc3C1Nc1ccccc1)C(OCC)=O)cccc2

InChI:

InChI=1/C22H20N2O3/c1-3-26-22(25)17-13-18-20(23-14(17)2)16-11-7-8-12-19(16)27-21(18)24-15-9-5-4-6-10-15/h4-13,21,24H,3H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.417 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.18856	SlogP: 4.83232	Reactive groups: 0

Topological Properties
Globularity: 0.0828745	Sterimol/B1: 2.74559	Sterimol/B2: 4.48805	Sterimol/B3: 4.65284
Sterimol/B4: 9.08178	Sterimol/L: 14.8629

Surface and Volume Properties
Accessible surface: 639.113	Positive charged surface: 397.732	Negative charged surface: 238.786	Volume: 348.875
Hydrophobic surface: 559.786	Hydrophilic surface: 79.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.