MMsINC Database Search


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MMsINC code: MMs00175457

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC(O)CNc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H26N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h5-12,17,23,25H,4,13-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.986 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.02976	SlogP: 3.87442	Reactive groups: 0

Topological Properties
Globularity: 0.0171493	Sterimol/B1: 2.12274	Sterimol/B2: 2.42725	Sterimol/B3: 4.72852
Sterimol/B4: 9.88301	Sterimol/L: 20.3735

Surface and Volume Properties
Accessible surface: 719.292	Positive charged surface: 465.104	Negative charged surface: 248.435	Volume: 381.625
Hydrophobic surface: 591.155	Hydrophilic surface: 128.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.