MMsINC Database Search


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MMsINC code: MMs02614385

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C27H20N4O/c1-3-9-20(10-4-1)27-30-25(24-13-7-8-18-28-24)19-26(31-27)29-21-14-16-23(17-15-21)32-22-11-5-2-6-12-22/h1-19H,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.647 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -7.79353	SlogP: 6.7415	Reactive groups: 0

Topological Properties
Globularity: 0.035569	Sterimol/B1: 3.58983	Sterimol/B2: 3.79738	Sterimol/B3: 4.30357
Sterimol/B4: 8.81104	Sterimol/L: 20.4284

Surface and Volume Properties
Accessible surface: 724.909	Positive charged surface: 420.355	Negative charged surface: 298.691	Volume: 410.125
Hydrophobic surface: 656.768	Hydrophilic surface: 68.141

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.