MMsINC Database Search


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MMsINC code: MMs02101271

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O1CC(CO)C(N(C(=O)c2ccccc2)C)c2c3c(ccc12)cccc3

InChI:

InChI=1/C22H21NO3/c1-23(22(25)16-8-3-2-4-9-16)21-17(13-24)14-26-19-12-11-15-7-5-6-10-18(15)20(19)21/h2-12,17,21,24H,13-14H2,1H3/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.853 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.14381	SlogP: 3.7495	Reactive groups: 0

Topological Properties
Globularity: 0.29764	Sterimol/B1: 2.75715	Sterimol/B2: 5.46526	Sterimol/B3: 5.96783
Sterimol/B4: 6.55606	Sterimol/L: 13.4168

Surface and Volume Properties
Accessible surface: 559.06	Positive charged surface: 351.306	Negative charged surface: 201.617	Volume: 334.75
Hydrophobic surface: 496.033	Hydrophilic surface: 63.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.