MMsINC Database Search


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MMsINC code: MMs00870369

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)C)CCCC

InChI:

InChI=1/C22H23NO2/c1-4-5-13-25-22(24)19-14-20(17-11-9-15(2)10-12-17)23-21-16(3)7-6-8-18(19)21/h6-12,14H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8975 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.42892	SlogP: 5.47554	Reactive groups: 0

Topological Properties
Globularity: 0.0128213	Sterimol/B1: 2.47993	Sterimol/B2: 2.62024	Sterimol/B3: 5.49848
Sterimol/B4: 9.25277	Sterimol/L: 16.3822

Surface and Volume Properties
Accessible surface: 637.875	Positive charged surface: 397.878	Negative charged surface: 229.236	Volume: 347.125
Hydrophobic surface: 567.977	Hydrophilic surface: 69.898

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.