MMsINC Database Search


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MMsINC code: MMs00809695

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1NC(=O)CCCC

InChI:

InChI=1/C23H30N2O4/c1-4-6-8-22(26)25-20-14-11-18(16-21(20)28-3)24-23(27)17-9-12-19(13-10-17)29-15-7-5-2/h9-14,16H,4-8,15H2,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.475 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -5.94149	SlogP: 5.2551	Reactive groups: 0

Topological Properties
Globularity: 0.00884349	Sterimol/B1: 2.64857	Sterimol/B2: 2.72844	Sterimol/B3: 3.20423
Sterimol/B4: 8.79166	Sterimol/L: 26.1224

Surface and Volume Properties
Accessible surface: 765.143	Positive charged surface: 552.721	Negative charged surface: 212.423	Volume: 406.125
Hydrophobic surface: 630.277	Hydrophilic surface: 134.866

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: 0

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Ions/Tautomers related molecules: no related molecules available.