MMsINC Database Search


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MMsINC code: MMs01793614

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C1=NC(=O)N2C(=C1)c1cc(OC)c(OC)cc1CC2)c1c2ncccc2ccc1

InChI:

InChI=1/C23H19N3O4/c1-28-19-11-15-8-10-26-17(16(15)12-20(19)29-2)13-21(25-23(26)27)30-18-7-3-5-14-6-4-9-24-22(14)18/h3-7,9,11-13H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.95 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.30963	SlogP: 4.06207	Reactive groups: 0

Topological Properties
Globularity: 0.0835257	Sterimol/B1: 4.57589	Sterimol/B2: 4.61607	Sterimol/B3: 4.84047
Sterimol/B4: 6.72939	Sterimol/L: 18.9168

Surface and Volume Properties
Accessible surface: 661.214	Positive charged surface: 460.386	Negative charged surface: 195.638	Volume: 367.75
Hydrophobic surface: 572.004	Hydrophilic surface: 89.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.