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MMsINC code: MMs00497182

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCc1ccc(cc1)C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-12(2)14-9-7-13(8-10-14)11-19-18(22)17-20-15-5-3-4-6-16(15)21-17/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9208 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.05479	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0366265	Sterimol/B1: 3.19194	Sterimol/B2: 4.21781	Sterimol/B3: 4.64664
Sterimol/B4: 5.00086	Sterimol/L: 18.4338

Surface and Volume Properties
Accessible surface: 576.491	Positive charged surface: 359.509	Negative charged surface: 216.982	Volume: 296.75
Hydrophobic surface: 438.396	Hydrophilic surface: 138.095

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.