MMsINC Database Search


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MMsINC code: MMs01774362

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CCC)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1

InChI:

InChI=1/C23H24N2O5/c1-4-12-30-17-9-7-16(8-10-17)25-21-18-13-15(22(26)28-3)6-11-20(18)24-14-19(21)23(27)29-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.273 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.26377	SlogP: 4.7305	Reactive groups: 0

Topological Properties
Globularity: 0.150413	Sterimol/B1: 2.24693	Sterimol/B2: 2.54043	Sterimol/B3: 6.72346
Sterimol/B4: 12.9014	Sterimol/L: 16.1552

Surface and Volume Properties
Accessible surface: 729.835	Positive charged surface: 521.155	Negative charged surface: 205.888	Volume: 393.125
Hydrophobic surface: 578.357	Hydrophilic surface: 151.478

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.