MMsINC Database Search


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MMsINC code: MMs02432071

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCC(C)C)C

InChI:

InChI=1/C15H20N2O2/c1-11(2)10-16-15(19)14(17-12(3)18)9-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,16,19)(H,17,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3159 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.01306	SlogP: 1.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0968397	Sterimol/B1: 2.37475	Sterimol/B2: 4.15257	Sterimol/B3: 4.59513
Sterimol/B4: 6.73197	Sterimol/L: 13.6501

Surface and Volume Properties
Accessible surface: 518.169	Positive charged surface: 339.2	Negative charged surface: 178.969	Volume: 269.125
Hydrophobic surface: 417.786	Hydrophilic surface: 100.383

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