MMsINC Database Search


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MMsINC code: MMs00076616

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C22H22N2O2/c1-15-13-24(14-16(2)26-15)22(25)19-12-21(17-8-4-3-5-9-17)23-20-11-7-6-10-18(19)20/h3-12,15-16H,13-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.373 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.35464	SlogP: 4.1512	Reactive groups: 0

Topological Properties
Globularity: 0.11287	Sterimol/B1: 3.12594	Sterimol/B2: 4.90688	Sterimol/B3: 5.2058
Sterimol/B4: 8.04264	Sterimol/L: 15.7887

Surface and Volume Properties
Accessible surface: 613.969	Positive charged surface: 368.688	Negative charged surface: 235.384	Volume: 343.5
Hydrophobic surface: 519.159	Hydrophilic surface: 94.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.