MMsINC Database Search


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MMsINC code: MMs02206907

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)CCC(NC(=O)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H24N2O4/c1-16(24)23-19(21(26)22-14-17-8-4-2-5-9-17)12-13-20(25)27-15-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,26)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0191 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.9707	SlogP: 2.8639	Reactive groups: 1

Topological Properties
Globularity: 0.0444998	Sterimol/B1: 2.01618	Sterimol/B2: 3.48811	Sterimol/B3: 3.51747
Sterimol/B4: 10.8037	Sterimol/L: 19.4256

Surface and Volume Properties
Accessible surface: 701.862	Positive charged surface: 432.91	Negative charged surface: 268.951	Volume: 365.375
Hydrophobic surface: 580.136	Hydrophilic surface: 121.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.