MMsINC Database Search


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MMsINC code: MMs01001857

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NCc2ccccc2)-c2c1cccc2

InChI:

InChI=1/C19H17N3O2/c23-18(20-10-14-6-2-1-3-7-14)12-22-19-15(11-21-22)13-24-17-9-5-4-8-16(17)19/h1-9,11H,10,12-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6539 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.22336	SlogP: 3.5581	Reactive groups: 0

Topological Properties
Globularity: 0.0341632	Sterimol/B1: 2.97755	Sterimol/B2: 3.50062	Sterimol/B3: 5.23683
Sterimol/B4: 5.9654	Sterimol/L: 16.4338

Surface and Volume Properties
Accessible surface: 572.792	Positive charged surface: 366.477	Negative charged surface: 206.315	Volume: 307.5
Hydrophobic surface: 481.414	Hydrophilic surface: 91.378

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.