MMsINC Database Search


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MMsINC code: MMs02617494

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H26N2O4/c1-21(2,3)27-20(26)23-13-11-22(12-14-23)18(19(24)25)17-10-6-8-15-7-4-5-9-16(15)17/h4-10,18H,11-14H2,1-3H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.318 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.40392	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0927989	Sterimol/B1: 2.60556	Sterimol/B2: 4.57659	Sterimol/B3: 4.86989
Sterimol/B4: 6.03603	Sterimol/L: 17.4131

Surface and Volume Properties
Accessible surface: 630.375	Positive charged surface: 421.156	Negative charged surface: 199.783	Volume: 359.5
Hydrophobic surface: 487.28	Hydrophilic surface: 143.095

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.