MMsINC Database Search


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MMsINC code: MMs01267922

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccc(cc1)C1CCCCC1)n(nc2C)CCC#N)CC

InChI:

InChI=1/C25H28N4O2/c1-3-31-25(30)21-16-22(27-24-23(21)17(2)28-29(24)15-7-14-26)20-12-10-19(11-13-20)18-8-5-4-6-9-18/h10-13,16,18H,3-9,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.278 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -8.16531	SlogP: 5.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0442783	Sterimol/B1: 2.40791	Sterimol/B2: 2.65006	Sterimol/B3: 4.67919
Sterimol/B4: 14.4943	Sterimol/L: 18.5431

Surface and Volume Properties
Accessible surface: 745.427	Positive charged surface: 508.181	Negative charged surface: 226.491	Volume: 417.625
Hydrophobic surface: 595.436	Hydrophilic surface: 149.991

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.