MMsINC Database Search


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MMsINC code: MMs01654579

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)\C=C\C(=O)N(CC(=O)Nc1c(cccc1C)C)C)C

InChI:

InChI=1/C22H24N2O4/c1-15-6-5-7-16(2)21(15)23-19(25)14-24(3)20(26)13-10-17-8-11-18(12-9-17)22(27)28-4/h5-13H,14H2,1-4H3,(H,23,25)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.448 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.62994	SlogP: 3.20034	Reactive groups: 0

Topological Properties
Globularity: 0.0548413	Sterimol/B1: 2.68808	Sterimol/B2: 3.61163	Sterimol/B3: 4.49231
Sterimol/B4: 7.05496	Sterimol/L: 21.077

Surface and Volume Properties
Accessible surface: 686.4	Positive charged surface: 446.758	Negative charged surface: 239.641	Volume: 378.25
Hydrophobic surface: 590.733	Hydrophilic surface: 95.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.