MMsINC Database Search


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MMsINC code: MMs03545697

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1cnc2c(cccc2)c1NCCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)14-15-23-22-20-8-4-5-9-21(20)24-16-25-22/h1-13,16H,14-15H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8151 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -6.49789	SlogP: 4.95137	Reactive groups: 0

Topological Properties
Globularity: 0.0442955	Sterimol/B1: 3.62645	Sterimol/B2: 3.62798	Sterimol/B3: 4.57125
Sterimol/B4: 4.58513	Sterimol/L: 20.6677

Surface and Volume Properties
Accessible surface: 620.03	Positive charged surface: 351.043	Negative charged surface: 251.688	Volume: 333.375
Hydrophobic surface: 534.385	Hydrophilic surface: 85.645

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.