MMsINC Database Search


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MMsINC code: MMs00160331

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H28N2O4/c1-28-20-14-19(15-21(16-20)29-2)23(27)25-12-9-18(10-13-25)22(26)24-11-8-17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.446 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -3.83658	SlogP: 2.91487	Reactive groups: 0

Topological Properties
Globularity: 0.0665528	Sterimol/B1: 2.4178	Sterimol/B2: 4.42829	Sterimol/B3: 5.44056
Sterimol/B4: 7.16836	Sterimol/L: 21.1069

Surface and Volume Properties
Accessible surface: 711.235	Positive charged surface: 513.083	Negative charged surface: 198.152	Volume: 394
Hydrophobic surface: 619.65	Hydrophilic surface: 91.585

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.