MMsINC Database Search


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MMsINC code: MMs00840876

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2c(cccc2C)C)C(=O)c2ncccc12

InChI:

InChI=1/C19H19N3O3/c1-12-6-3-7-13(2)16(12)21-15(23)9-5-11-22-18(24)14-8-4-10-20-17(14)19(22)25/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4166 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.23057	SlogP: 2.71334	Reactive groups: 0

Topological Properties
Globularity: 0.0656305	Sterimol/B1: 2.36421	Sterimol/B2: 3.22962	Sterimol/B3: 4.50208
Sterimol/B4: 6.53352	Sterimol/L: 17.8886

Surface and Volume Properties
Accessible surface: 594.17	Positive charged surface: 370.103	Negative charged surface: 224.067	Volume: 320
Hydrophobic surface: 462.808	Hydrophilic surface: 131.362

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