MMsINC Database Search


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MMsINC code: MMs00980100

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccccc3)c1c2)Cc1ccccc1OC

InChI:

InChI=1/C25H19N3O3/c1-29-21-10-6-5-9-17(21)13-28-14-19-24(16-7-3-2-4-8-16)26-27-25(19)18-11-22-23(12-20(18)28)31-15-30-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.001 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.37113	SlogP: 4.8014	Reactive groups: 0

Topological Properties
Globularity: 0.0622324	Sterimol/B1: 3.06689	Sterimol/B2: 3.40955	Sterimol/B3: 4.07479
Sterimol/B4: 8.50534	Sterimol/L: 17.078

Surface and Volume Properties
Accessible surface: 619.333	Positive charged surface: 380.712	Negative charged surface: 238.621	Volume: 386.125
Hydrophobic surface: 498.836	Hydrophilic surface: 120.497

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: 0

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Ions/Tautomers related molecules: no related molecules available.