MMsINC Database Search


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MMsINC code: MMs00484197

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C(C)(C)C)C(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O2/c1-15(2,3)19-14(18)12(16)8-10-9-17-13-7-5-4-6-11(10)13/h4-7,9,12,17H,8,16H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4728 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.79097	SlogP: 2.37937	Reactive groups: 0

Topological Properties
Globularity: 0.0592241	Sterimol/B1: 2.46669	Sterimol/B2: 3.38901	Sterimol/B3: 4.68154
Sterimol/B4: 5.39409	Sterimol/L: 15.4766

Surface and Volume Properties
Accessible surface: 510.901	Positive charged surface: 331.844	Negative charged surface: 174.88	Volume: 266.375
Hydrophobic surface: 351.593	Hydrophilic surface: 159.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.