MMsINC Database Search


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MMsINC code: MMs01014231

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H22N2O4/c1-14-8-9-19-18(11-14)23(21(26)13-27-19)10-4-7-20(25)22-17-6-3-5-16(12-17)15(2)24/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.898 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.54651	SlogP: 3.34192	Reactive groups: 0

Topological Properties
Globularity: 0.1038	Sterimol/B1: 2.13877	Sterimol/B2: 2.3483	Sterimol/B3: 6.9425
Sterimol/B4: 7.74157	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 651.958	Positive charged surface: 408.666	Negative charged surface: 243.292	Volume: 351.625
Hydrophobic surface: 522.825	Hydrophilic surface: 129.133

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.