MMsINC Database Search


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MMsINC code: MMs00595193

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCCc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H19N3O2/c1-21-15-9-5-4-8-14(15)20-17(21)11-12-19-18(22)13-7-3-6-10-16(13)23-2/h3-10H,11-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2259 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.55629	SlogP: 2.91357	Reactive groups: 0

Topological Properties
Globularity: 0.0600371	Sterimol/B1: 2.03306	Sterimol/B2: 3.65345	Sterimol/B3: 6.22819
Sterimol/B4: 6.31374	Sterimol/L: 17.8781

Surface and Volume Properties
Accessible surface: 582.017	Positive charged surface: 399.463	Negative charged surface: 182.555	Volume: 307.75
Hydrophobic surface: 516.661	Hydrophilic surface: 65.356

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.