MMsINC Database Search


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MMsINC code: MMs01059025

Type: Neutral
Formula: C₂₅H₂₀N₄O₂

SMILES:

o1cccc1CNC(=O)Cc1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C25H20N4O2/c30-23(27-17-21-8-5-15-31-21)16-18-10-12-20(13-11-18)29-24(19-6-2-1-3-7-19)28-22-9-4-14-26-25(22)29/h1-15H,16-17H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.093 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -7.9141	SlogP: 4.80577	Reactive groups: 0

Topological Properties
Globularity: 0.0327834	Sterimol/B1: 2.56483	Sterimol/B2: 3.40282	Sterimol/B3: 3.69648
Sterimol/B4: 11.1103	Sterimol/L: 19.4882

Surface and Volume Properties
Accessible surface: 711.607	Positive charged surface: 427.435	Negative charged surface: 284.172	Volume: 394.625
Hydrophobic surface: 620.165	Hydrophilic surface: 91.442

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: 0

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Ions/Tautomers related molecules: no related molecules available.