MMsINC Database Search


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MMsINC code: MMs00163760

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C20H22N2O4/c1-13-8-17-18(9-14(13)2)22(12-21-17)10-15(23)11-26-19-7-5-4-6-16(19)20(24)25-3/h4-9,12,15,23H,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.264 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.67034	SlogP: 3.14604	Reactive groups: 0

Topological Properties
Globularity: 0.11826	Sterimol/B1: 4.15882	Sterimol/B2: 4.26784	Sterimol/B3: 4.8227
Sterimol/B4: 6.17798	Sterimol/L: 17.4457

Surface and Volume Properties
Accessible surface: 642.834	Positive charged surface: 436.44	Negative charged surface: 206.393	Volume: 344.75
Hydrophobic surface: 545.686	Hydrophilic surface: 97.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.