MMsINC Database Search


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MMsINC code: MMs01151826

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C25H26N4O/c1-16-8-11-22(19(4)13-16)29-24(15-21(27-29)23-7-6-12-28(23)5)25(30)26-20-10-9-17(2)18(3)14-20/h6-15H,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.363 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.94514	SlogP: 5.72298	Reactive groups: 0

Topological Properties
Globularity: 0.0631854	Sterimol/B1: 2.29185	Sterimol/B2: 3.57397	Sterimol/B3: 4.63633
Sterimol/B4: 10.4709	Sterimol/L: 17.9048

Surface and Volume Properties
Accessible surface: 698.116	Positive charged surface: 419.566	Negative charged surface: 278.55	Volume: 407.125
Hydrophobic surface: 636.482	Hydrophilic surface: 61.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.