MMsINC Database Search


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MMsINC code: MMs00249131

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1CCCC1CN(CC1=Cc2c(NC1=O)cc(OC)cc2)C(=O)CC

InChI:

InChI=1/C19H24N2O4/c1-3-18(22)21(12-16-5-4-8-25-16)11-14-9-13-6-7-15(24-2)10-17(13)20-19(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8366 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.24589	SlogP: 2.4483	Reactive groups: 0

Topological Properties
Globularity: 0.0762135	Sterimol/B1: 2.05316	Sterimol/B2: 2.41244	Sterimol/B3: 4.84952
Sterimol/B4: 9.37257	Sterimol/L: 16.9698

Surface and Volume Properties
Accessible surface: 602.848	Positive charged surface: 455.097	Negative charged surface: 147.751	Volume: 336.25
Hydrophobic surface: 490.041	Hydrophilic surface: 112.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.