MMsINC Database Search


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MMsINC code: MMs00191198

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1C(C)C

InChI:

InChI=1/C22H22N2O3/c1-5-13-10-14-18(11-17(13)25)27-21(12(2)3)19(20(14)26)22-23-15-8-6-7-9-16(15)24(22)4/h6-12,25H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.971 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.42825	SlogP: 4.84287	Reactive groups: 1

Topological Properties
Globularity: 0.0661968	Sterimol/B1: 2.71514	Sterimol/B2: 3.50447	Sterimol/B3: 3.82067
Sterimol/B4: 7.55495	Sterimol/L: 17.2264

Surface and Volume Properties
Accessible surface: 617.126	Positive charged surface: 394.491	Negative charged surface: 222.635	Volume: 352.25
Hydrophobic surface: 482.09	Hydrophilic surface: 135.036

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.