MMsINC Database Search


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MMsINC code: MMs00092390

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9698 kcal/mol

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

Topological Properties
Globularity: 0.223063	Sterimol/B1: 2.31735	Sterimol/B2: 4.66477	Sterimol/B3: 5.07267
Sterimol/B4: 7.99441	Sterimol/L: 14.0919

Surface and Volume Properties
Accessible surface: 515.262	Positive charged surface: 336.212	Negative charged surface: 179.049	Volume: 276.25
Hydrophobic surface: 456.605	Hydrophilic surface: 58.657

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.