MMsINC Database Search


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MMsINC code: MMs02937149

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CCCC)c1ccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-4-15-27-19-11-7-17(8-12-19)23-21(25)20(24)22-14-13-16-5-9-18(26-2)10-6-16/h5-12H,3-4,13-15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6278 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.73387	SlogP: 3.17147	Reactive groups: 0

Topological Properties
Globularity: 0.0134536	Sterimol/B1: 2.8098	Sterimol/B2: 3.47422	Sterimol/B3: 3.61682
Sterimol/B4: 4.13615	Sterimol/L: 26.5326

Surface and Volume Properties
Accessible surface: 723.533	Positive charged surface: 497.94	Negative charged surface: 225.593	Volume: 369.125
Hydrophobic surface: 583.415	Hydrophilic surface: 140.118

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.