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MMsINC code: MMs00968779

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-13(14-7-3-2-4-8-14)19-18(22)12-11-17-20-15-9-5-6-10-16(15)21-17/h2-10,13H,11-12H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3382 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.82103	SlogP: 3.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0376761	Sterimol/B1: 2.26131	Sterimol/B2: 2.47049	Sterimol/B3: 4.25509
Sterimol/B4: 6.37112	Sterimol/L: 18.3154

Surface and Volume Properties
Accessible surface: 580.416	Positive charged surface: 356.363	Negative charged surface: 224.053	Volume: 296.875
Hydrophobic surface: 483.642	Hydrophilic surface: 96.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.