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MMsINC code: MMs02542267

Type: Neutral
Formula: C₂₅H₃₄N₄O₄

SMILES:

o1c(nc(CN2CCC(CC2)C(=O)N2CCN(CC2)C(OCC)=O)c1C)-c1ccccc1C

InChI:

InChI=1/C25H34N4O4/c1-4-32-25(31)29-15-13-28(14-16-29)24(30)20-9-11-27(12-10-20)17-22-19(3)33-23(26-22)21-8-6-5-7-18(21)2/h5-8,20H,4,9-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2004 kcal/mol

Physical Properties
Molecular Weight: 454.571 g/mol	logS: -4.69164	SlogP: 3.73754	Reactive groups: 0

Topological Properties
Globularity: 0.0616813	Sterimol/B1: 3.68689	Sterimol/B2: 4.6641	Sterimol/B3: 4.75198
Sterimol/B4: 7.96071	Sterimol/L: 20.532

Surface and Volume Properties
Accessible surface: 788.716	Positive charged surface: 581.608	Negative charged surface: 207.108	Volume: 450.125
Hydrophobic surface: 683.122	Hydrophilic surface: 105.594

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

MMs02542268
NIH-ZINC06577935