MMsINC Database Search


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MMsINC code: MMs02613460

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2cccnc2)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.45 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -7.82473	SlogP: 6.7415	Reactive groups: 0

Topological Properties
Globularity: 0.045371	Sterimol/B1: 2.5611	Sterimol/B2: 3.73006	Sterimol/B3: 4.2999
Sterimol/B4: 11.3289	Sterimol/L: 20.2333

Surface and Volume Properties
Accessible surface: 715.678	Positive charged surface: 419.796	Negative charged surface: 285.458	Volume: 409.5
Hydrophobic surface: 641.149	Hydrophilic surface: 74.529

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.