MMsINC Database Search


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MMsINC code: MMs01393487

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(NCC(c1ccccc1)c1c2c([nH]c1)cccc2)c1ccncc1

InChI:

InChI=1/C22H19N3O/c26-22(17-10-12-23-13-11-17)25-14-19(16-6-2-1-3-7-16)20-15-24-21-9-5-4-8-18(20)21/h1-13,15,19,24H,14H2,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8625 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.0346	SlogP: 4.1248	Reactive groups: 0

Topological Properties
Globularity: 0.152677	Sterimol/B1: 2.53142	Sterimol/B2: 3.93937	Sterimol/B3: 4.20291
Sterimol/B4: 8.13127	Sterimol/L: 16.8379

Surface and Volume Properties
Accessible surface: 616.764	Positive charged surface: 367.418	Negative charged surface: 244.505	Volume: 338.5
Hydrophobic surface: 520.378	Hydrophilic surface: 96.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.