MMsINC Database Search


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MMsINC code: MMs01084564

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O=C1N(CCc2c3cc(ccc3n(COC)c2C(OCC)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C24H24N2O5/c1-4-31-24(29)21-16(19-13-15(2)9-10-20(19)26(21)14-30-3)11-12-25-22(27)17-7-5-6-8-18(17)23(25)28/h5-10,13H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1538 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.13193	SlogP: 3.83539	Reactive groups: 0

Topological Properties
Globularity: 0.023011	Sterimol/B1: 2.55981	Sterimol/B2: 2.6492	Sterimol/B3: 3.41922
Sterimol/B4: 12.5678	Sterimol/L: 18.224

Surface and Volume Properties
Accessible surface: 698.325	Positive charged surface: 456.383	Negative charged surface: 237.652	Volume: 401
Hydrophobic surface: 572.667	Hydrophilic surface: 125.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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.