MMsINC Database Search


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MMsINC code: MMs02613611

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C25H24N4O2/c1-30-24(31-2)17-27-23-14-22(28-25(29-23)19-11-7-4-8-12-19)21-13-20(15-26-16-21)18-9-5-3-6-10-18/h3-16,24H,17H2,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.503 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.81055	SlogP: 4.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0216173	Sterimol/B1: 2.45481	Sterimol/B2: 4.39368	Sterimol/B3: 5.52531
Sterimol/B4: 9.73491	Sterimol/L: 19.6818

Surface and Volume Properties
Accessible surface: 723.683	Positive charged surface: 473.597	Negative charged surface: 230.752	Volume: 413
Hydrophobic surface: 637.689	Hydrophilic surface: 85.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.