MMsINC Database Search


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MMsINC code: MMs01873966

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C23H22N2O4/c1-13-15(3)28-20-10-21-19(9-18(13)20)14(2)17(23(27)29-21)6-7-22(26)25-12-16-5-4-8-24-11-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9803 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.47635	SlogP: 4.50014	Reactive groups: 0

Topological Properties
Globularity: 0.0556887	Sterimol/B1: 2.28335	Sterimol/B2: 3.84986	Sterimol/B3: 4.42857
Sterimol/B4: 7.48807	Sterimol/L: 21.035

Surface and Volume Properties
Accessible surface: 676.947	Positive charged surface: 426.93	Negative charged surface: 244.212	Volume: 372.375
Hydrophobic surface: 544.806	Hydrophilic surface: 132.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.