MMsINC Database Search


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MMsINC code: MMs01989947

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H26N2O3/c1-15-4-5-20(14-16(15)2)17(3)23-10-12-24(13-11-23)21(25)18-6-8-19(9-7-18)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.357 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.4841	SlogP: 3.61614	Reactive groups: 0

Topological Properties
Globularity: 0.068828	Sterimol/B1: 3.15383	Sterimol/B2: 3.98704	Sterimol/B3: 5.08684
Sterimol/B4: 5.62538	Sterimol/L: 19.4924

Surface and Volume Properties
Accessible surface: 645.725	Positive charged surface: 418.499	Negative charged surface: 227.226	Volume: 365.625
Hydrophobic surface: 495.664	Hydrophilic surface: 150.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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.