MMsINC Database Search


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MMsINC code: MMs00520211

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21NO2/c24-22(14-18-9-5-8-16-6-1-3-10-19(16)18)23-15-21-20-11-4-2-7-17(20)12-13-25-21/h1-11,21H,12-15H2,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5961 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.56477	SlogP: 3.90794	Reactive groups: 0

Topological Properties
Globularity: 0.0870968	Sterimol/B1: 2.157	Sterimol/B2: 2.85626	Sterimol/B3: 5.65708
Sterimol/B4: 6.67965	Sterimol/L: 16.6701

Surface and Volume Properties
Accessible surface: 610.35	Positive charged surface: 375.516	Negative charged surface: 225.992	Volume: 332.25
Hydrophobic surface: 565.68	Hydrophilic surface: 44.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.