MMsINC Database Search


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MMsINC code: MMs00227836

Type: Neutral
Formula: C₂₃H₁₉N

SMILES:

n1c2c(c3c(CCC3)c1-c1ccccc1C)c1c(cc2)cccc1

InChI:

InChI=1/C23H19N/c1-15-7-2-4-9-17(15)23-20-12-6-11-19(20)22-18-10-5-3-8-16(18)13-14-21(22)24-23/h2-5,7-10,13-14H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.806 kcal/mol

Physical Properties
Molecular Weight: 309.412 g/mol	logS: -7.76797	SlogP: 5.85206	Reactive groups: 0

Topological Properties
Globularity: 0.0559388	Sterimol/B1: 2.29545	Sterimol/B2: 2.88559	Sterimol/B3: 4.57652
Sterimol/B4: 7.89398	Sterimol/L: 16.3217

Surface and Volume Properties
Accessible surface: 545.197	Positive charged surface: 309.234	Negative charged surface: 217.216	Volume: 319
Hydrophobic surface: 532.474	Hydrophilic surface: 12.723

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: 0

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Ions/Tautomers related molecules: no related molecules available.