MMsINC Database Search


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MMsINC code: MMs00695246

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1ccccc1\C=C\C=N/N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-24-20-12-6-5-8-18(20)9-7-13-21-23-16-14-22(15-17-23)19-10-3-2-4-11-19/h2-13H,14-17H2,1H3/b9-7+,21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.786 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.68542	SlogP: 3.5164	Reactive groups: 0

Topological Properties
Globularity: 0.0545608	Sterimol/B1: 3.62888	Sterimol/B2: 3.93886	Sterimol/B3: 4.34055
Sterimol/B4: 5.72564	Sterimol/L: 19.0126

Surface and Volume Properties
Accessible surface: 606.641	Positive charged surface: 423.269	Negative charged surface: 183.372	Volume: 333.75
Hydrophobic surface: 555.878	Hydrophilic surface: 50.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.