MMsINC Database Search


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MMsINC code: MMs00872236

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CCO)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H22N2O5/c1-2-28-21(27)15-5-9-17(10-6-15)23-19(25)13-18(20(23)26)22-16-7-3-14(4-8-16)11-12-24/h3-10,18,22,24H,2,11-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.863 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.03128	SlogP: 2.14207	Reactive groups: 0

Topological Properties
Globularity: 0.0440492	Sterimol/B1: 2.37392	Sterimol/B2: 2.99533	Sterimol/B3: 4.97072
Sterimol/B4: 6.74302	Sterimol/L: 22.576

Surface and Volume Properties
Accessible surface: 682.977	Positive charged surface: 432.021	Negative charged surface: 250.956	Volume: 360.25
Hydrophobic surface: 486.708	Hydrophilic surface: 196.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.