MMsINC Database Search


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MMsINC code: MMs00919928

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCCCC1CC

InChI:

InChI=1/C18H22N2O3/c1-3-13-8-6-7-11-20(13)18(21)15-12-17(23-19-15)14-9-4-5-10-16(14)22-2/h4-5,9-10,12-13H,3,6-8,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.211 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.95298	SlogP: 3.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0673854	Sterimol/B1: 2.53604	Sterimol/B2: 2.6175	Sterimol/B3: 4.70016
Sterimol/B4: 6.53568	Sterimol/L: 16.1149

Surface and Volume Properties
Accessible surface: 570.765	Positive charged surface: 409.127	Negative charged surface: 161.638	Volume: 307.25
Hydrophobic surface: 505.061	Hydrophilic surface: 65.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.