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MMsINC code: MMs01269136

Type: Tautomer
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1c(Cc2[nH]c3c(n2)cccc3)c(C)c(O)c(C)c1C

InChI:

InChI=1/C24H22N2O3/c1-14-15(2)23(29-24(28)17-9-5-4-6-10-17)18(16(3)22(14)27)13-21-25-19-11-7-8-12-20(19)26-21/h4-12,27H,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.845 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.67285	SlogP: 5.00373	Reactive groups: 0

Topological Properties
Globularity: 0.192504	Sterimol/B1: 2.55898	Sterimol/B2: 4.86465	Sterimol/B3: 5.64571
Sterimol/B4: 7.93877	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 621.862	Positive charged surface: 380.221	Negative charged surface: 241.641	Volume: 375.625
Hydrophobic surface: 551.078	Hydrophilic surface: 70.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01269135
ENAMINE-ZINC02641115