MMsINC Database Search


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MMsINC code: MMs03829797

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2c3c(cc2C)cccc3)cc1)CCCC

InChI:

InChI=1/C22H24N2O3/c1-3-4-13-27-22(26)17-9-11-19(12-10-17)23-21(25)15-24-16(2)14-18-7-5-6-8-20(18)24/h5-12,14H,3-4,13,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9212 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.30454	SlogP: 4.81172	Reactive groups: 0

Topological Properties
Globularity: 0.0373328	Sterimol/B1: 3.63947	Sterimol/B2: 3.85847	Sterimol/B3: 4.73091
Sterimol/B4: 5.41953	Sterimol/L: 21.4756

Surface and Volume Properties
Accessible surface: 685.898	Positive charged surface: 438.445	Negative charged surface: 241.818	Volume: 367
Hydrophobic surface: 587.457	Hydrophilic surface: 98.441

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.