MMsINC Database Search


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MMsINC code: MMs01387646

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C22H24N2O3/c1-14-10-15(2)22(16(3)11-14)24-20(25)13-27-21(26)9-8-17-12-23-19-7-5-4-6-18(17)19/h4-7,10-12,23H,8-9,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8835 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.79119	SlogP: 4.20763	Reactive groups: 1

Topological Properties
Globularity: 0.0634208	Sterimol/B1: 2.3827	Sterimol/B2: 4.77197	Sterimol/B3: 4.78587
Sterimol/B4: 6.20943	Sterimol/L: 20.5911

Surface and Volume Properties
Accessible surface: 678.263	Positive charged surface: 420.919	Negative charged surface: 253.319	Volume: 364.875
Hydrophobic surface: 559.454	Hydrophilic surface: 118.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.