MMsINC Database Search


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MMsINC code: MMs01826957

Type: Neutral
Formula: C₂₅H₂₁N₅O

SMILES:

O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C25H21N5O/c1-16-8-7-11-18(14-16)27-25(31)21-22-24(29-20-13-6-5-12-19(20)28-22)30(23(21)26)15-17-9-3-2-4-10-17/h2-14H,15,26H2,1H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.837 kcal/mol

Physical Properties
Molecular Weight: 407.477 g/mol	logS: -6.79036	SlogP: 5.04212	Reactive groups: 0

Topological Properties
Globularity: 0.0995188	Sterimol/B1: 2.56939	Sterimol/B2: 5.45862	Sterimol/B3: 5.71592
Sterimol/B4: 8.60847	Sterimol/L: 16.1283

Surface and Volume Properties
Accessible surface: 698.285	Positive charged surface: 403.261	Negative charged surface: 295.024	Volume: 394
Hydrophobic surface: 578.014	Hydrophilic surface: 120.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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.