MMsINC Database Search


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MMsINC code: MMs01671845

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C)Cn1c2c(nc1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.458 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.363	SlogP: 3.81219	Reactive groups: 0

Topological Properties
Globularity: 0.113619	Sterimol/B1: 2.46502	Sterimol/B2: 2.48271	Sterimol/B3: 5.10982
Sterimol/B4: 8.22146	Sterimol/L: 15.4985

Surface and Volume Properties
Accessible surface: 553.648	Positive charged surface: 347.58	Negative charged surface: 206.068	Volume: 296.375
Hydrophobic surface: 480.492	Hydrophilic surface: 73.156

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.