MMsINC Database Search


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MMsINC code: MMs00966309

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2C)C)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H19N3O/c1-14-10-11-18(15(2)13-14)23-20-16-7-3-4-8-17(16)21(25)24(20)19-9-5-6-12-22-19/h3-13,20,23H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.047 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.53032	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.153083	Sterimol/B1: 3.11672	Sterimol/B2: 3.76143	Sterimol/B3: 5.53762
Sterimol/B4: 8.66515	Sterimol/L: 14.8311

Surface and Volume Properties
Accessible surface: 571.247	Positive charged surface: 348.532	Negative charged surface: 222.716	Volume: 327.5
Hydrophobic surface: 514.33	Hydrophilic surface: 56.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.