MMsINC Database Search


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MMsINC code: MMs02011360

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(C(=O)N1CCC(=CC1)c1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C23H22N2O2/c1-16-21(19-10-6-7-11-20(19)24(16)2)22(26)23(27)25-14-12-18(13-15-25)17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5287 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.56774	SlogP: 4.34452	Reactive groups: 0

Topological Properties
Globularity: 0.0796584	Sterimol/B1: 2.05934	Sterimol/B2: 3.78153	Sterimol/B3: 4.79869
Sterimol/B4: 8.57617	Sterimol/L: 17.5618

Surface and Volume Properties
Accessible surface: 623.598	Positive charged surface: 382.049	Negative charged surface: 237.913	Volume: 360
Hydrophobic surface: 550.798	Hydrophilic surface: 72.8

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.