MMsINC Database Search


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MMsINC code: MMs02985844

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1c2c(c3c(cc2)cccc3)ccc1-c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C23H22N2/c1-3-25(4-2)19-12-9-18(10-13-19)22-16-14-21-20-8-6-5-7-17(20)11-15-23(21)24-22/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.781 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -6.82831	SlogP: 5.9012	Reactive groups: 0

Topological Properties
Globularity: 0.0184223	Sterimol/B1: 2.12769	Sterimol/B2: 2.39054	Sterimol/B3: 4.36069
Sterimol/B4: 6.38168	Sterimol/L: 18.375

Surface and Volume Properties
Accessible surface: 597.847	Positive charged surface: 342.853	Negative charged surface: 234.279	Volume: 344.875
Hydrophobic surface: 519.936	Hydrophilic surface: 77.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.