MMsINC Database Search


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MMsINC code: MMs02735031

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(CC)c1ccc(N(Cc2ccc(OC)cc2)C(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C25H28N2O4/c1-4-30-23-14-8-20(9-15-23)26-25(28)27(18-19-6-12-22(29-3)13-7-19)21-10-16-24(17-11-21)31-5-2/h6-17H,4-5,18H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.018 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.71952	SlogP: 5.9977	Reactive groups: 0

Topological Properties
Globularity: 0.100305	Sterimol/B1: 2.82839	Sterimol/B2: 3.59949	Sterimol/B3: 5.5684
Sterimol/B4: 10.8514	Sterimol/L: 20.5694

Surface and Volume Properties
Accessible surface: 756.533	Positive charged surface: 520.515	Negative charged surface: 236.018	Volume: 421.375
Hydrophobic surface: 652.243	Hydrophilic surface: 104.29

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.