MMsINC Database Search


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MMsINC code: MMs00118526

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8714 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.56913	SlogP: 1.87252	Reactive groups: 0

Topological Properties
Globularity: 0.0228485	Sterimol/B1: 2.79787	Sterimol/B2: 3.24228	Sterimol/B3: 3.29708
Sterimol/B4: 5.1389	Sterimol/L: 16.9885

Surface and Volume Properties
Accessible surface: 519.237	Positive charged surface: 335.123	Negative charged surface: 184.115	Volume: 267
Hydrophobic surface: 407.948	Hydrophilic surface: 111.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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.