MMsINC Database Search


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MMsINC code: MMs00622915

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23NO2/c1-16-19-9-5-6-10-20(19)25-21(16)22(24)23-13-11-18(12-14-23)15-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3813 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.95527	SlogP: 4.83609	Reactive groups: 0

Topological Properties
Globularity: 0.0336747	Sterimol/B1: 1.969	Sterimol/B2: 3.37491	Sterimol/B3: 3.66584
Sterimol/B4: 7.36167	Sterimol/L: 18.9296

Surface and Volume Properties
Accessible surface: 611.728	Positive charged surface: 392.731	Negative charged surface: 212.946	Volume: 340.25
Hydrophobic surface: 584.573	Hydrophilic surface: 27.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.