MMsINC Database Search


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MMsINC code: MMs02697178

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2CCC)cccc3)ccc1

InChI:

InChI=1/C17H19N3O/c1-3-11-20-16-10-5-4-9-15(16)19-17(20)18-13-7-6-8-14(12-13)21-2/h4-10,12H,3,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.822 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.50001	SlogP: 4.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0649534	Sterimol/B1: 2.27233	Sterimol/B2: 2.50514	Sterimol/B3: 4.19075
Sterimol/B4: 9.55764	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 548.685	Positive charged surface: 369.719	Negative charged surface: 178.967	Volume: 288.625
Hydrophobic surface: 485.789	Hydrophilic surface: 62.896

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.