MMsINC Database Search


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MMsINC code: MMs01578675

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CC(=O)NCC(=O)Nc1cccc(C)c1C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H24N2O5/c1-4-27-21(26)16-8-10-17(11-9-16)28-13-20(25)22-12-19(24)23-18-7-5-6-14(2)15(18)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.92 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.94759	SlogP: 2.61384	Reactive groups: 0

Topological Properties
Globularity: 0.00895417	Sterimol/B1: 2.27369	Sterimol/B2: 2.76729	Sterimol/B3: 3.28928
Sterimol/B4: 7.87593	Sterimol/L: 23.7023

Surface and Volume Properties
Accessible surface: 714.665	Positive charged surface: 459.638	Negative charged surface: 255.027	Volume: 371.75
Hydrophobic surface: 555.32	Hydrophilic surface: 159.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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.