MMsINC Database Search


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MMsINC code: MMs00203784

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O\1c2c(C=C(C(=O)Nc3ncccc3)/C/1=N/c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C23H19N3O4/c1-28-19-11-10-16(14-20(19)29-2)25-23-17(13-15-7-3-4-8-18(15)30-23)22(27)26-21-9-5-6-12-24-21/h3-14H,1-2H3,(H,24,26,27)/b25-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.919 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.84953	SlogP: 4.2435	Reactive groups: 0

Topological Properties
Globularity: 0.132511	Sterimol/B1: 2.33865	Sterimol/B2: 2.81942	Sterimol/B3: 6.82019
Sterimol/B4: 10.8046	Sterimol/L: 16.6973

Surface and Volume Properties
Accessible surface: 693.634	Positive charged surface: 475.157	Negative charged surface: 218.477	Volume: 375.25
Hydrophobic surface: 615.369	Hydrophilic surface: 78.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.