MMsINC Database Search


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MMsINC code: MMs00141313

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CC=C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9727 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.4113	SlogP: 4.3758	Reactive groups: 0

Topological Properties
Globularity: 0.0545402	Sterimol/B1: 2.93258	Sterimol/B2: 4.39201	Sterimol/B3: 5.19767
Sterimol/B4: 5.50395	Sterimol/L: 17.8016

Surface and Volume Properties
Accessible surface: 580.451	Positive charged surface: 372.264	Negative charged surface: 208.187	Volume: 300.625
Hydrophobic surface: 477.072	Hydrophilic surface: 103.379

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