MMsINC Database Search


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MMsINC code: MMs02614427

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

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

InChI:

InChI=1/C27H20N4O/c1-3-8-20(9-4-1)27-30-25(21-10-7-17-28-19-21)18-26(31-27)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)=122.972 kcal/mol

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

Topological Properties
Globularity: 0.0355723	Sterimol/B1: 3.57742	Sterimol/B2: 3.75635	Sterimol/B3: 4.30976
Sterimol/B4: 8.82349	Sterimol/L: 20.4208

Surface and Volume Properties
Accessible surface: 715.519	Positive charged surface: 412.875	Negative charged surface: 291.32	Volume: 408.625
Hydrophobic surface: 642.205	Hydrophilic surface: 73.314

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.