MMsINC Database Search


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MMsINC code: MMs01321181

Type: Neutral
Formula: C₂₂H₃₀N₂O₄

SMILES:

Oc1cc(ccc1O)C=C(C(=O)NC1CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H30N2O4/c25-19-12-11-15(14-20(19)26)13-18(21(27)23-16-7-3-1-4-8-16)22(28)24-17-9-5-2-6-10-17/h11-14,16-17,25-26H,1-10H2,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8191 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -4.43737	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0890896	Sterimol/B1: 2.50896	Sterimol/B2: 3.68986	Sterimol/B3: 4.97887
Sterimol/B4: 8.26522	Sterimol/L: 16.8854

Surface and Volume Properties
Accessible surface: 667.186	Positive charged surface: 479.676	Negative charged surface: 187.511	Volume: 381.25
Hydrophobic surface: 509.378	Hydrophilic surface: 157.808

Pharmacophoric Properties
Hydrogen bond donors: 4	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.