MMsINC Database Search


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MMsINC code: MMs01213610

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H28N4O2/c1-17-5-7-20(8-6-17)23-26-19(3)18(2)24(27-23)28-13-15-29(16-14-28)25(30)21-9-11-22(31-4)12-10-21/h5-12H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.158 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -6.19355	SlogP: 4.03986	Reactive groups: 0

Topological Properties
Globularity: 0.110809	Sterimol/B1: 2.25019	Sterimol/B2: 4.64732	Sterimol/B3: 4.89821
Sterimol/B4: 11.262	Sterimol/L: 17.6837

Surface and Volume Properties
Accessible surface: 727.879	Positive charged surface: 495.855	Negative charged surface: 227.062	Volume: 415.375
Hydrophobic surface: 658.353	Hydrophilic surface: 69.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.