MMsINC Database Search


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MMsINC code: MMs03042825

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3ccc(cc3C)C)c2CCCCN)c(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-13-7-9-16(15(3)12-13)21-17(6-4-5-11-23)19-18(22(25)26)10-8-14(2)20(19)24-21/h7-10,12,24H,4-6,11,23H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8204 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.2776	SlogP: 4.73973	Reactive groups: 0

Topological Properties
Globularity: 0.170051	Sterimol/B1: 2.49293	Sterimol/B2: 3.64273	Sterimol/B3: 4.65489
Sterimol/B4: 9.82714	Sterimol/L: 14.7171

Surface and Volume Properties
Accessible surface: 628.221	Positive charged surface: 428.172	Negative charged surface: 196.195	Volume: 358.625
Hydrophobic surface: 479.293	Hydrophilic surface: 148.928

Pharmacophoric Properties
Hydrogen bond donors: 4	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.