MMsINC Database Search


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MMsINC code: MMs00957908

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CC)c1ccc2c(cccc2)c1C(=O)NCCn1c2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8717 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.76473	SlogP: 4.8896	Reactive groups: 0

Topological Properties
Globularity: 0.0265281	Sterimol/B1: 2.25989	Sterimol/B2: 3.36163	Sterimol/B3: 3.47048
Sterimol/B4: 11.1758	Sterimol/L: 16.8138

Surface and Volume Properties
Accessible surface: 664.064	Positive charged surface: 390.269	Negative charged surface: 258.121	Volume: 361.5
Hydrophobic surface: 582.652	Hydrophilic surface: 81.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.