MMsINC Database Search


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MMsINC code: MMs00847494

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)NCc1ncccc1

InChI:

InChI=1/C19H21N3O3/c1-14-7-8-17-16(11-14)22(19(24)13-25-17)10-4-6-18(23)21-12-15-5-2-3-9-20-15/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.452 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.07306	SlogP: 2.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0411028	Sterimol/B1: 2.02805	Sterimol/B2: 2.77012	Sterimol/B3: 3.97225
Sterimol/B4: 8.77688	Sterimol/L: 18.3879

Surface and Volume Properties
Accessible surface: 626.106	Positive charged surface: 423.165	Negative charged surface: 202.942	Volume: 327.125
Hydrophobic surface: 512.971	Hydrophilic surface: 113.135

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.