MMsINC Database Search


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MMsINC code: MMs00174948

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C20H24N2O4/c1-13-5-19-20(6-14(13)2)22(12-21-19)10-15(23)11-26-18-8-16(24-3)7-17(9-18)25-4/h5-9,12,15,23H,10-11H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3132 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.38937	SlogP: 3.37664	Reactive groups: 0

Topological Properties
Globularity: 0.0667365	Sterimol/B1: 3.22934	Sterimol/B2: 3.82872	Sterimol/B3: 5.06433
Sterimol/B4: 6.95663	Sterimol/L: 18.9505

Surface and Volume Properties
Accessible surface: 651.63	Positive charged surface: 468.471	Negative charged surface: 183.159	Volume: 351.5
Hydrophobic surface: 559.313	Hydrophilic surface: 92.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.