MMsINC Database Search


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MMsINC code: MMs00095355

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1ccccc1C(O)c1n(C)c(nc1)CCC

InChI:

InChI=1/C15H20N2O2/c1-4-7-14-16-10-12(17(14)2)15(18)11-8-5-6-9-13(11)19-3/h5-6,8-10,15,18H,4,7H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6172 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.33461	SlogP: 2.91757	Reactive groups: 0

Topological Properties
Globularity: 0.265063	Sterimol/B1: 2.90834	Sterimol/B2: 4.60829	Sterimol/B3: 5.06453
Sterimol/B4: 5.88548	Sterimol/L: 12.8678

Surface and Volume Properties
Accessible surface: 500.963	Positive charged surface: 375.645	Negative charged surface: 125.318	Volume: 266.75
Hydrophobic surface: 423.492	Hydrophilic surface: 77.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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.