MMsINC Database Search


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MMsINC code: MMs00268869

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C)c1cc(O)c(cc1)CNc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C19H23N3O2/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-9-10-15(24-2)12-18(14)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1066 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.59732	SlogP: 4.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0762018	Sterimol/B1: 2.48942	Sterimol/B2: 3.85971	Sterimol/B3: 3.94901
Sterimol/B4: 10.1245	Sterimol/L: 17.7546

Surface and Volume Properties
Accessible surface: 621.66	Positive charged surface: 435.269	Negative charged surface: 186.39	Volume: 331
Hydrophobic surface: 510.144	Hydrophilic surface: 111.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.