MMsINC Database Search


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MMsINC code: MMs01957038

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC(C)=C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C20H19N3O2/c1-13(2)12-25-15-8-9-16(18(24)10-15)19-17(11-22-20(21)23-19)14-6-4-3-5-7-14/h3-11,24H,1,12H2,2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4089 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.63353	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0740669	Sterimol/B1: 2.42416	Sterimol/B2: 4.85663	Sterimol/B3: 5.62936
Sterimol/B4: 5.92295	Sterimol/L: 16.2133

Surface and Volume Properties
Accessible surface: 597.886	Positive charged surface: 388.73	Negative charged surface: 204.084	Volume: 327.25
Hydrophobic surface: 406.75	Hydrophilic surface: 191.136

Pharmacophoric Properties
Hydrogen bond donors: 2	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.