MMsINC Database Search


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MMsINC code: MMs01692345

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)\C=C\c1nc2c(nc1)cccc2

InChI:

InChI=1/C24H19N3O/c28-23(16-15-20-17-25-21-13-7-8-14-22(21)26-20)27-24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,24H,(H,27,28)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7791 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -5.02475	SlogP: 4.6443	Reactive groups: 0

Topological Properties
Globularity: 0.0882942	Sterimol/B1: 2.38902	Sterimol/B2: 3.55683	Sterimol/B3: 5.09013
Sterimol/B4: 8.86499	Sterimol/L: 17.7775

Surface and Volume Properties
Accessible surface: 665.214	Positive charged surface: 367.672	Negative charged surface: 297.542	Volume: 366.75
Hydrophobic surface: 588.317	Hydrophilic surface: 76.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.