MMsINC Database Search


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MMsINC code: MMs01050418

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C22H26N2O3/c1-15(2)12-19(24-14-17-9-4-6-10-18(17)22(24)26)21(25)23-13-16-8-5-7-11-20(16)27-3/h4-11,15,19H,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2408 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -5.09769	SlogP: 3.9149	Reactive groups: 0

Topological Properties
Globularity: 0.144937	Sterimol/B1: 2.82621	Sterimol/B2: 3.36631	Sterimol/B3: 6.23988
Sterimol/B4: 6.82052	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 666.402	Positive charged surface: 435.4	Negative charged surface: 231.002	Volume: 370.5
Hydrophobic surface: 564.61	Hydrophilic surface: 101.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.