MMsINC Database Search


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MMsINC code: MMs01018821

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1nc2n(nc(c2c(c1)C)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H26N4O2/c1-15-10-11-20(12-16(15)2)29-24-23(18(4)28-29)17(3)13-21(27-24)25(30)26-14-19-8-6-7-9-22(19)31-5/h6-13H,14H2,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.954 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -7.21687	SlogP: 4.85918	Reactive groups: 0

Topological Properties
Globularity: 0.118171	Sterimol/B1: 2.49961	Sterimol/B2: 4.70984	Sterimol/B3: 4.84579
Sterimol/B4: 11.3872	Sterimol/L: 16.0292

Surface and Volume Properties
Accessible surface: 720.714	Positive charged surface: 449.656	Negative charged surface: 264.519	Volume: 412.5
Hydrophobic surface: 651.797	Hydrophilic surface: 68.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.