MMsINC Database Search


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MMsINC code: MMs00129791

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)C1CCCC1)cc(cc2)C

InChI:

InChI=1/C19H24N2O2/c1-3-18(22)21(16-6-4-5-7-16)12-15-11-14-10-13(2)8-9-17(14)20-19(15)23/h8-11,16H,3-7,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4258 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.93033	SlogP: 3.51172	Reactive groups: 0

Topological Properties
Globularity: 0.10425	Sterimol/B1: 2.69742	Sterimol/B2: 2.78971	Sterimol/B3: 4.8671
Sterimol/B4: 7.78392	Sterimol/L: 14.8066

Surface and Volume Properties
Accessible surface: 542.54	Positive charged surface: 364.071	Negative charged surface: 178.469	Volume: 317
Hydrophobic surface: 444.404	Hydrophilic surface: 98.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.