MMsINC Database Search


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MMsINC code: MMs00840875

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2cccc(C)c2C)C(=O)c2ncccc12

InChI:

InChI=1/C19H19N3O3/c1-12-6-3-8-15(13(12)2)21-16(23)9-5-11-22-18(24)14-7-4-10-20-17(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)=83.4537 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.54402	SlogP: 2.71334	Reactive groups: 0

Topological Properties
Globularity: 0.0382614	Sterimol/B1: 3.3956	Sterimol/B2: 4.11566	Sterimol/B3: 4.81346
Sterimol/B4: 4.82954	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 597.481	Positive charged surface: 373.187	Negative charged surface: 224.293	Volume: 322.75
Hydrophobic surface: 463.505	Hydrophilic surface: 133.976

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.