MMsINC Database Search


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MMsINC code: MMs01178194

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

o1c2c(cc1CN(C(=O)c1ccccc1C(OC)=O)CCCC)cccc2

InChI:

InChI=1/C22H23NO4/c1-3-4-13-23(15-17-14-16-9-5-8-12-20(16)27-17)21(24)18-10-6-7-11-19(18)22(25)26-2/h5-12,14H,3-4,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4081 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.2171	SlogP: 4.9283	Reactive groups: 0

Topological Properties
Globularity: 0.187946	Sterimol/B1: 2.46949	Sterimol/B2: 3.1137	Sterimol/B3: 6.72752
Sterimol/B4: 9.46276	Sterimol/L: 16.2423

Surface and Volume Properties
Accessible surface: 649.86	Positive charged surface: 431.549	Negative charged surface: 212.696	Volume: 361.875
Hydrophobic surface: 576.105	Hydrophilic surface: 73.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.