MMsINC Database Search


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MMsINC code: MMs02008025

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CCNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H26N2O3/c1-23(2,3)18-8-5-15(6-9-18)21(26)24-12-11-17-13-16-7-10-19(28-4)14-20(16)25-22(17)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4832 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.11713	SlogP: 4.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0324573	Sterimol/B1: 3.70504	Sterimol/B2: 3.78361	Sterimol/B3: 4.22172
Sterimol/B4: 4.76514	Sterimol/L: 23.0249

Surface and Volume Properties
Accessible surface: 684.313	Positive charged surface: 446.299	Negative charged surface: 238.013	Volume: 379.375
Hydrophobic surface: 516.456	Hydrophilic surface: 167.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.