MMsINC Database Search


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MMsINC code: MMs00402173

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

Oc1c2c(ncc1NC(=O)NCCCc1ccccc1)cccc2

InChI:

InChI=1/C19H19N3O2/c23-18-15-10-4-5-11-16(15)21-13-17(18)22-19(24)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2,(H,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1146 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.68592	SlogP: 3.69467	Reactive groups: 0

Topological Properties
Globularity: 0.0233737	Sterimol/B1: 3.14865	Sterimol/B2: 3.15304	Sterimol/B3: 3.79599
Sterimol/B4: 4.62854	Sterimol/L: 20.7537

Surface and Volume Properties
Accessible surface: 606.542	Positive charged surface: 384.809	Negative charged surface: 216.542	Volume: 316.25
Hydrophobic surface: 482.054	Hydrophilic surface: 124.488

Pharmacophoric Properties
Hydrogen bond donors: 3	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.