MMsINC Database Search


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MMsINC code: MMs01468301

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CCC(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C21H24N2O5/c1-14(2)11-12-27-18-9-5-16(6-10-18)21(26)28-13-19(24)23-17-7-3-15(4-8-17)20(22)25/h3-10,14H,11-13H2,1-2H3,(H2,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8559 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.62496	SlogP: 3.0059	Reactive groups: 0

Topological Properties
Globularity: 0.0129155	Sterimol/B1: 2.39009	Sterimol/B2: 3.25569	Sterimol/B3: 3.68874
Sterimol/B4: 8.62663	Sterimol/L: 21.9278

Surface and Volume Properties
Accessible surface: 707.134	Positive charged surface: 445.698	Negative charged surface: 261.436	Volume: 370.25
Hydrophobic surface: 470.444	Hydrophilic surface: 236.69

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.