MMsINC Database Search


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MMsINC code: MMs00595199

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H21N3O2/c1-3-22-16-10-6-5-9-15(16)21-18(22)12-13-20-19(23)14-8-4-7-11-17(14)24-2/h4-11H,3,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7433 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.8835	SlogP: 3.30367	Reactive groups: 0

Topological Properties
Globularity: 0.0858956	Sterimol/B1: 2.5401	Sterimol/B2: 4.4623	Sterimol/B3: 5.51934
Sterimol/B4: 7.11596	Sterimol/L: 17.913

Surface and Volume Properties
Accessible surface: 601.963	Positive charged surface: 399.325	Negative charged surface: 202.638	Volume: 324.25
Hydrophobic surface: 512.22	Hydrophilic surface: 89.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.