MMsINC Database Search


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MMsINC code: MMs03001737

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)CC(NC(=O)c1cccnc1)c1ccccc1)CC

InChI:

InChI=1/C17H18N2O3/c1-2-22-16(20)11-15(13-7-4-3-5-8-13)19-17(21)14-9-6-10-18-12-14/h3-10,12,15H,2,11H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0277 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.65807	SlogP: 2.6014	Reactive groups: 1

Topological Properties
Globularity: 0.131091	Sterimol/B1: 3.52187	Sterimol/B2: 3.92065	Sterimol/B3: 5.89311
Sterimol/B4: 7.56283	Sterimol/L: 13.7677

Surface and Volume Properties
Accessible surface: 567.383	Positive charged surface: 371.485	Negative charged surface: 195.898	Volume: 293.125
Hydrophobic surface: 473.309	Hydrophilic surface: 94.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.