MMsINC Database Search


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MMsINC code: MMs01065985

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)CCc2ccccc2)C(C)=C(CC)C1=O

InChI:

InChI=1/C22H23NO3/c1-3-17-15(2)18-9-10-20-19(21(18)26-22(17)24)13-23(14-25-20)12-11-16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9343 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.23911	SlogP: 4.45007	Reactive groups: 0

Topological Properties
Globularity: 0.034279	Sterimol/B1: 2.45266	Sterimol/B2: 2.6879	Sterimol/B3: 4.63379
Sterimol/B4: 7.56462	Sterimol/L: 18.8535

Surface and Volume Properties
Accessible surface: 622.345	Positive charged surface: 396.177	Negative charged surface: 226.167	Volume: 347.375
Hydrophobic surface: 523.123	Hydrophilic surface: 99.222

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.