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MMsINC code: MMs02193762

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

OC(=O)c1c2[nH]cc(c2ccc1)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25N3O2/c27-23(28)21-10-4-9-20-19(16-24-22(20)21)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16,24H,11-15,17H2,(H,27,28)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7257 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -3.83608	SlogP: 3.9635	Reactive groups: 0

Topological Properties
Globularity: 0.0832707	Sterimol/B1: 3.1994	Sterimol/B2: 3.42745	Sterimol/B3: 4.38434
Sterimol/B4: 8.75813	Sterimol/L: 16.7136

Surface and Volume Properties
Accessible surface: 673.831	Positive charged surface: 434.346	Negative charged surface: 236.095	Volume: 374.5
Hydrophobic surface: 517.226	Hydrophilic surface: 156.605

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02193763
NANOSIN-ZINC01249571