MMsINC Database Search


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MMsINC code: MMs00158151

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2c(cccc2C)C)C1=O

InChI:

InChI=1/C22H24N2O3/c1-5-24(6-2)17-11-10-16-12-18(22(26)27-19(16)13-17)21(25)23-20-14(3)8-7-9-15(20)4/h7-13H,5-6H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.923 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.67979	SlogP: 4.09074	Reactive groups: 0

Topological Properties
Globularity: 0.0489802	Sterimol/B1: 2.13326	Sterimol/B2: 3.33441	Sterimol/B3: 5.43447
Sterimol/B4: 5.59588	Sterimol/L: 19.001

Surface and Volume Properties
Accessible surface: 626.109	Positive charged surface: 389.879	Negative charged surface: 236.23	Volume: 361
Hydrophobic surface: 496.654	Hydrophilic surface: 129.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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.