MMsINC Database Search


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MMsINC code: MMs00249171

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccc(cc3)C)CCO)C(=O)Nc2cc1

InChI:

InChI=1/C21H22N2O4/c1-14-3-5-15(6-4-14)21(26)23(9-10-24)13-17-11-16-12-18(27-2)7-8-19(16)22-20(17)25/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.809 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.38102	SlogP: 2.47382	Reactive groups: 0

Topological Properties
Globularity: 0.119145	Sterimol/B1: 2.52307	Sterimol/B2: 2.79828	Sterimol/B3: 6.23945
Sterimol/B4: 8.61499	Sterimol/L: 17.9724

Surface and Volume Properties
Accessible surface: 620.828	Positive charged surface: 422.759	Negative charged surface: 198.069	Volume: 352.75
Hydrophobic surface: 488.335	Hydrophilic surface: 132.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.