MMsINC Database Search


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MMsINC code: MMs01854052

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O1C(CN(CC1C)c1nc(nc2c1oc1c2cccc1)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O2/c1-14-12-25(13-15(2)26-14)22-20-19(17-10-6-7-11-18(17)27-20)23-21(24-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.024 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -7.41878	SlogP: 4.6566	Reactive groups: 0

Topological Properties
Globularity: 0.0512188	Sterimol/B1: 2.56244	Sterimol/B2: 4.48046	Sterimol/B3: 5.25037
Sterimol/B4: 10.0151	Sterimol/L: 13.6822

Surface and Volume Properties
Accessible surface: 641.759	Positive charged surface: 399.738	Negative charged surface: 229.527	Volume: 348.25
Hydrophobic surface: 544.767	Hydrophilic surface: 96.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.