MMsINC Database Search


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MMsINC code: MMs00720614

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O(CCCN1CCCc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23NO/c1-3-12-20-18(8-1)10-5-14-22(20)24-17-7-16-23-15-6-11-19-9-2-4-13-21(19)23/h1-5,8-10,12-14H,6-7,11,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.887 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.6223	SlogP: 5.06147	Reactive groups: 0

Topological Properties
Globularity: 0.0279209	Sterimol/B1: 2.55196	Sterimol/B2: 3.40933	Sterimol/B3: 3.74282
Sterimol/B4: 6.32318	Sterimol/L: 18.1016

Surface and Volume Properties
Accessible surface: 606.848	Positive charged surface: 380.02	Negative charged surface: 215.757	Volume: 329.625
Hydrophobic surface: 596.949	Hydrophilic surface: 9.899

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.