MMsINC Database Search


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MMsINC code: MMs00595153

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-3-21-16-12-8-7-11-15(16)20-17(21)13(2)19-18(22)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0851 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.09886	SlogP: 3.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0722492	Sterimol/B1: 2.42222	Sterimol/B2: 3.28725	Sterimol/B3: 4.35884
Sterimol/B4: 8.187	Sterimol/L: 15.8293

Surface and Volume Properties
Accessible surface: 559.421	Positive charged surface: 321.868	Negative charged surface: 237.554	Volume: 299.75
Hydrophobic surface: 463.829	Hydrophilic surface: 95.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.