MMsINC Database Search


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MMsINC code: MMs00341309

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCc2c3cc(OC)ccc3[nH]c2)c1C

InChI:

InChI=1/C22H21N3O3/c1-14-20(21(25-28-14)15-6-4-3-5-7-15)22(26)23-11-10-16-13-24-19-9-8-17(27-2)12-18(16)19/h3-9,12-13,24H,10-11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5948 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.05558	SlogP: 4.11239	Reactive groups: 0

Topological Properties
Globularity: 0.0279819	Sterimol/B1: 2.32392	Sterimol/B2: 3.27325	Sterimol/B3: 3.52182
Sterimol/B4: 10.068	Sterimol/L: 15.5918

Surface and Volume Properties
Accessible surface: 655.069	Positive charged surface: 382.798	Negative charged surface: 267.705	Volume: 362
Hydrophobic surface: 532.924	Hydrophilic surface: 122.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.