MMsINC Database Search


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MMsINC code: MMs03237612

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CC=1NC(=O)C(CC(=O)N(CC)CC)=C(N=1)C

InChI:

InChI=1/C19H25N3O3/c1-5-22(6-2)18(23)12-16-13(3)20-17(21-19(16)24)11-14-7-9-15(25-4)10-8-14/h7-10H,5-6,11-12H2,1-4H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7809 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.46502	SlogP: 2.29847	Reactive groups: 0

Topological Properties
Globularity: 0.0769539	Sterimol/B1: 2.09456	Sterimol/B2: 2.70808	Sterimol/B3: 4.95313
Sterimol/B4: 7.59256	Sterimol/L: 17.0707

Surface and Volume Properties
Accessible surface: 624.689	Positive charged surface: 450.679	Negative charged surface: 174.01	Volume: 343.625
Hydrophobic surface: 482.689	Hydrophilic surface: 142

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.