MMsINC Database Search


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MMsINC code: MMs01707978

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)C2(CCCC2)c2ccccc2)C)cc1

InChI:

InChI=1/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.739 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.86524	SlogP: 3.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0456679	Sterimol/B1: 2.13979	Sterimol/B2: 3.79716	Sterimol/B3: 5.08376
Sterimol/B4: 6.68595	Sterimol/L: 19.296

Surface and Volume Properties
Accessible surface: 630.554	Positive charged surface: 436.689	Negative charged surface: 193.865	Volume: 365.375
Hydrophobic surface: 567.308	Hydrophilic surface: 63.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.