MMsINC Database Search


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MMsINC code: MMs00373823

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(CC)c1cc(NC(=O)CCCC)c(OCC)cc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H30N2O4/c1-5-8-9-22(26)24-18-14-21(29-7-3)19(15-20(18)28-6-2)25-23(27)17-12-10-16(4)11-13-17/h10-15H,5-9H2,1-4H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.23 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -6.02563	SlogP: 5.17342	Reactive groups: 0

Topological Properties
Globularity: 0.0346526	Sterimol/B1: 2.50603	Sterimol/B2: 4.51895	Sterimol/B3: 5.52937
Sterimol/B4: 8.99257	Sterimol/L: 21.8491

Surface and Volume Properties
Accessible surface: 759.19	Positive charged surface: 536.744	Negative charged surface: 222.447	Volume: 404.25
Hydrophobic surface: 616.293	Hydrophilic surface: 142.897

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.