MMsINC Database Search


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MMsINC code: MMs01315667

Type: Tautomer
Formula: C₂₂H₁₉N₃

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2cc(ccc2C)C)cccc1

InChI:

InChI=1/C22H19N3/c1-14-11-12-15(2)17(13-14)22-23-18-8-4-3-7-16(18)21-24-19-9-5-6-10-20(19)25(21)22/h3-13,22-23H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3757 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -6.92602	SlogP: 5.38804	Reactive groups: 0

Topological Properties
Globularity: 0.435726	Sterimol/B1: 1.99198	Sterimol/B2: 3.71017	Sterimol/B3: 7.59401
Sterimol/B4: 8.06309	Sterimol/L: 13.3372

Surface and Volume Properties
Accessible surface: 567.474	Positive charged surface: 328.707	Negative charged surface: 238.767	Volume: 328.25
Hydrophobic surface: 533.23	Hydrophilic surface: 34.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01315666
ENAMINE-ZINC03225245