MMsINC Database Search


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MMsINC code: MMs00265003

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccncc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H19N3O2/c27-22-20(14-19-8-4-5-9-21(19)25-22)16-26(15-17-6-2-1-3-7-17)23(28)18-10-12-24-13-11-18/h1-14H,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.214 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -4.56902	SlogP: 4.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0773788	Sterimol/B1: 2.62656	Sterimol/B2: 3.11062	Sterimol/B3: 4.22904
Sterimol/B4: 8.84164	Sterimol/L: 16.5363

Surface and Volume Properties
Accessible surface: 603.176	Positive charged surface: 365.316	Negative charged surface: 237.86	Volume: 354.875
Hydrophobic surface: 499.848	Hydrophilic surface: 103.328

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.