MMsINC Database Search


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MMsINC code: MMs00190043

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cc(OC)ccc2)C1=O

InChI:

InChI=1/C21H22N2O4/c1-4-23(5-2)16-10-9-14-11-18(21(25)27-19(14)13-16)20(24)22-15-7-6-8-17(12-15)26-3/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.748 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.40923	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0241859	Sterimol/B1: 2.06983	Sterimol/B2: 2.70641	Sterimol/B3: 4.68099
Sterimol/B4: 6.06735	Sterimol/L: 19.449

Surface and Volume Properties
Accessible surface: 643.913	Positive charged surface: 420.624	Negative charged surface: 223.289	Volume: 351.5
Hydrophobic surface: 483.766	Hydrophilic surface: 160.147

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.