MMsINC Database Search


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MMsINC code: MMs00512939

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1)CC1C(=O)N(c2ccc(cc2)CC)C(=O)NC1=O

InChI:

InChI=1/C21H22N2O4/c1-3-14-5-9-16(10-6-14)23-20(25)18(19(24)22-21(23)26)13-15-7-11-17(12-8-15)27-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0532 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.19824	SlogP: 3.08934	Reactive groups: 0

Topological Properties
Globularity: 0.0324434	Sterimol/B1: 3.35165	Sterimol/B2: 3.47512	Sterimol/B3: 4.0242
Sterimol/B4: 5.13886	Sterimol/L: 21.5357

Surface and Volume Properties
Accessible surface: 648.202	Positive charged surface: 406.833	Negative charged surface: 241.369	Volume: 350.875
Hydrophobic surface: 476.808	Hydrophilic surface: 171.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.