MMsINC Database Search


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MMsINC code: MMs03243892

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C(n1nnc2c1cccc2)(CC)c1ccccc1)CC

InChI:

InChI=1/C17H19N3O/c1-3-17(21-4-2,14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18-19-20/h5-13H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1597 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.87336	SlogP: 3.8904	Reactive groups: 0

Topological Properties
Globularity: 0.390617	Sterimol/B1: 2.50629	Sterimol/B2: 4.63643	Sterimol/B3: 5.33388
Sterimol/B4: 7.40741	Sterimol/L: 12.9317

Surface and Volume Properties
Accessible surface: 505.299	Positive charged surface: 286.938	Negative charged surface: 218.361	Volume: 286.5
Hydrophobic surface: 417.795	Hydrophilic surface: 87.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.