MMsINC Database Search


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MMsINC code: MMs01799916

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cc(OC)c(OC)c2)-c1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-14-12-25(13-15(2)28-14)22-17-10-19(26-3)20(27-4)11-18(17)23-21(24-22)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.541 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.10541	SlogP: 3.9276	Reactive groups: 0

Topological Properties
Globularity: 0.112479	Sterimol/B1: 2.43371	Sterimol/B2: 2.59841	Sterimol/B3: 5.9351
Sterimol/B4: 11.7349	Sterimol/L: 14.6968

Surface and Volume Properties
Accessible surface: 650.913	Positive charged surface: 468.183	Negative charged surface: 172.47	Volume: 372.125
Hydrophobic surface: 552.473	Hydrophilic surface: 98.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.