MMsINC Database Search


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MMsINC code: MMs00937103

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2N2CCCC2)cc1

InChI:

InChI=1/C18H22N2O3/c1-3-22-13-7-8-16-14(11-13)17(20-9-5-6-10-20)15(12-19-16)18(21)23-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.06 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.53974	SlogP: 3.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0407395	Sterimol/B1: 3.26924	Sterimol/B2: 3.56622	Sterimol/B3: 5.30942
Sterimol/B4: 5.64107	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 580.79	Positive charged surface: 445.187	Negative charged surface: 132.553	Volume: 307.625
Hydrophobic surface: 465.428	Hydrophilic surface: 115.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.