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MMsINC code: MMs00612856

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\N1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c24-20-18-12-6-5-11-17(18)19(15-22-13-7-2-8-14-22)21(25)23(20)16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14H2/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.173 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.69279	SlogP: 3.7004	Reactive groups: 0

Topological Properties
Globularity: 0.107248	Sterimol/B1: 3.01673	Sterimol/B2: 3.62311	Sterimol/B3: 3.90914
Sterimol/B4: 8.13153	Sterimol/L: 15.1637

Surface and Volume Properties
Accessible surface: 570.44	Positive charged surface: 356.758	Negative charged surface: 213.683	Volume: 326.375
Hydrophobic surface: 504.167	Hydrophilic surface: 66.273

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.