MMsINC Database Search


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MMsINC code: MMs00885316

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C25H20N4O/c1-30-21-14-12-19(13-15-21)28-24-23-22(18-8-4-2-5-9-18)16-29(25(23)27-17-26-24)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.327 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -7.94091	SlogP: 5.8397	Reactive groups: 0

Topological Properties
Globularity: 0.046415	Sterimol/B1: 2.67866	Sterimol/B2: 2.90058	Sterimol/B3: 3.67704
Sterimol/B4: 10.0236	Sterimol/L: 18.8472

Surface and Volume Properties
Accessible surface: 672.069	Positive charged surface: 420.246	Negative charged surface: 246.884	Volume: 386.125
Hydrophobic surface: 604.091	Hydrophilic surface: 67.978

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.