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MMsINC code: MMs01301414

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC(C(CC)C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-13(2)17(22-19(23)14-9-5-4-6-10-14)18-20-15-11-7-8-12-16(15)21-18/h4-13,17H,3H2,1-2H3,(H,20,21)(H,22,23)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6425 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.7964	SlogP: 4.1756	Reactive groups: 0

Topological Properties
Globularity: 0.158155	Sterimol/B1: 2.04512	Sterimol/B2: 2.57368	Sterimol/B3: 5.46265
Sterimol/B4: 7.99102	Sterimol/L: 15.9492

Surface and Volume Properties
Accessible surface: 569.718	Positive charged surface: 345.532	Negative charged surface: 224.186	Volume: 311.5
Hydrophobic surface: 472.975	Hydrophilic surface: 96.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.