MMsINC Database Search


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MMsINC code: MMs00706563

Type: Neutral
Formula: C₂₅H₂₁N₅O

SMILES:

O=C(Nc1ccc(cc1)C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C25H21N5O/c1-16-11-13-18(14-12-16)27-25(31)21-22-24(29-20-10-6-5-9-19(20)28-22)30(23(21)26)15-17-7-3-2-4-8-17/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)=130.272 kcal/mol

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

Topological Properties
Globularity: 0.0931619	Sterimol/B1: 3.95026	Sterimol/B2: 4.21648	Sterimol/B3: 6.70033
Sterimol/B4: 7.71706	Sterimol/L: 16.8503

Surface and Volume Properties
Accessible surface: 699.299	Positive charged surface: 401.612	Negative charged surface: 297.686	Volume: 396
Hydrophobic surface: 578.466	Hydrophilic surface: 120.833

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.