MMsINC Database Search


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MMsINC code: MMs01075774

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccncc1

InChI:

InChI=1/C17H16N2O3/c1-2-19-14-6-4-3-5-13(14)17(22,16(19)21)11-15(20)12-7-9-18-10-8-12/h3-10,22H,2,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2306 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.45108	SlogP: 2.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0849104	Sterimol/B1: 2.24669	Sterimol/B2: 3.28595	Sterimol/B3: 4.06651
Sterimol/B4: 8.27993	Sterimol/L: 14.123

Surface and Volume Properties
Accessible surface: 516.406	Positive charged surface: 336.399	Negative charged surface: 180.007	Volume: 281.75
Hydrophobic surface: 407.472	Hydrophilic surface: 108.934

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.