MMsINC Database Search


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MMsINC code: MMs00447750

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1c(cc(cc1C)C)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C22H24N2O3/c1-13-9-14(2)20(15(3)10-13)21(25)24-19(22(26)27-4)11-16-12-23-18-8-6-5-7-17(16)18/h5-10,12,19,23H,11H2,1-4H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5416 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.48021	SlogP: 3.60723	Reactive groups: 0

Topological Properties
Globularity: 0.0851917	Sterimol/B1: 3.75577	Sterimol/B2: 3.90987	Sterimol/B3: 3.93328
Sterimol/B4: 9.15286	Sterimol/L: 15.7227

Surface and Volume Properties
Accessible surface: 628.799	Positive charged surface: 409.128	Negative charged surface: 216.666	Volume: 363.375
Hydrophobic surface: 543.495	Hydrophilic surface: 85.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.