MMsINC Database Search


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MMsINC code: MMs02644859

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)COc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H23NO3/c1-15-7-12-20-19(13-15)22(24)26-21(23-20)14-25-18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8042 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -8.01388	SlogP: 5.32212	Reactive groups: 0

Topological Properties
Globularity: 0.0226995	Sterimol/B1: 3.60113	Sterimol/B2: 3.62374	Sterimol/B3: 3.69985
Sterimol/B4: 5.43225	Sterimol/L: 21.0532

Surface and Volume Properties
Accessible surface: 640.193	Positive charged surface: 415.918	Negative charged surface: 224.275	Volume: 350
Hydrophobic surface: 558.974	Hydrophilic surface: 81.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.