MMsINC Database Search


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MMsINC code: MMs00728274

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2

InChI:

InChI=1/C19H21N3O4/c23-18(17-14-6-2-4-8-16(14)26-21-17)20-15-7-3-1-5-13(15)19(24)22-9-11-25-12-10-22/h1,3,5,7H,2,4,6,8-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.084 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.57457	SlogP: 2.27804	Reactive groups: 0

Topological Properties
Globularity: 0.0457919	Sterimol/B1: 2.70266	Sterimol/B2: 3.46719	Sterimol/B3: 3.7397
Sterimol/B4: 8.93842	Sterimol/L: 16.1004

Surface and Volume Properties
Accessible surface: 596.354	Positive charged surface: 422.22	Negative charged surface: 174.134	Volume: 327.625
Hydrophobic surface: 500.44	Hydrophilic surface: 95.914

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.