MMsINC Database Search


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MMsINC code: MMs02661268

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2C(C)C)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.414 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.62545	SlogP: 4.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0621941	Sterimol/B1: 2.3193	Sterimol/B2: 2.72115	Sterimol/B3: 4.87336
Sterimol/B4: 8.42455	Sterimol/L: 13.9272

Surface and Volume Properties
Accessible surface: 536.506	Positive charged surface: 347.189	Negative charged surface: 189.317	Volume: 286.5
Hydrophobic surface: 465.721	Hydrophilic surface: 70.785

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.