MMsINC Database Search


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MMsINC code: MMs02633752

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(N(CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-3-21(4-2)18-13-9-5-7-11-15(13)19-17(20-18)14-10-6-8-12-16(14)22/h5-12,22H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.535 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.35122	SlogP: 3.8486	Reactive groups: 0

Topological Properties
Globularity: 0.129946	Sterimol/B1: 2.1253	Sterimol/B2: 2.36734	Sterimol/B3: 6.07198
Sterimol/B4: 9.2323	Sterimol/L: 13.399

Surface and Volume Properties
Accessible surface: 537.075	Positive charged surface: 339.542	Negative charged surface: 189.775	Volume: 297.25
Hydrophobic surface: 429.037	Hydrophilic surface: 108.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.