MMsINC Database Search


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MMsINC code: MMs02696927

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1Nc1ccccc1CC)cccc2

InChI:

InChI=1/C23H23N3/c1-3-19-8-4-5-9-20(19)24-23-25-21-10-6-7-11-22(21)26(23)16-18-14-12-17(2)13-15-18/h4-15H,3,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2217 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -6.83816	SlogP: 5.96539	Reactive groups: 0

Topological Properties
Globularity: 0.188709	Sterimol/B1: 2.22532	Sterimol/B2: 4.5841	Sterimol/B3: 6.50209
Sterimol/B4: 8.64368	Sterimol/L: 13.9422

Surface and Volume Properties
Accessible surface: 615.984	Positive charged surface: 359.36	Negative charged surface: 256.624	Volume: 357.125
Hydrophobic surface: 566.738	Hydrophilic surface: 49.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.