MMsINC Database Search


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MMsINC code: MMs01686398

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CC(C)C)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7465 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.15744	SlogP: 3.85	Reactive groups: 0

Topological Properties
Globularity: 0.0102738	Sterimol/B1: 2.38896	Sterimol/B2: 2.465	Sterimol/B3: 3.66145
Sterimol/B4: 7.05531	Sterimol/L: 20.123

Surface and Volume Properties
Accessible surface: 588.891	Positive charged surface: 360.365	Negative charged surface: 228.527	Volume: 303
Hydrophobic surface: 446.118	Hydrophilic surface: 142.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.