MMsINC Database Search


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MMsINC code: MMs00080104

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)CC)cc1

InChI:

InChI=1/C17H16N2O2/c1-3-16-18-15-7-5-4-6-14(15)17(20)19(16)12-8-10-13(21-2)11-9-12/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8055 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.16883	SlogP: 3.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0688436	Sterimol/B1: 2.37093	Sterimol/B2: 3.09533	Sterimol/B3: 4.22845
Sterimol/B4: 8.25441	Sterimol/L: 16.2719

Surface and Volume Properties
Accessible surface: 515.341	Positive charged surface: 340.843	Negative charged surface: 174.499	Volume: 273.625
Hydrophobic surface: 445.839	Hydrophilic surface: 69.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.