MMsINC Database Search


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MMsINC code: MMs00315297

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-17-8-6-15(7-9-17)19-14-20-18-4-2-3-5-21(18)27-22(25(20)24-19)16-10-12-23-13-11-16/h2-13,20,22H,14H2,1H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.816 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.99618	SlogP: 4.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0550587	Sterimol/B1: 2.88098	Sterimol/B2: 4.15415	Sterimol/B3: 6.2342
Sterimol/B4: 7.13312	Sterimol/L: 16.0977

Surface and Volume Properties
Accessible surface: 612.87	Positive charged surface: 413.727	Negative charged surface: 199.144	Volume: 344.875
Hydrophobic surface: 564.97	Hydrophilic surface: 47.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.