MMsINC Database Search


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MMsINC code: MMs02542268

Type: Ionized
Formula: C₂₅H₃₅N₄O₄+

SMILES:

o1c(nc(C[NH+]2CCC(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.715 kcal/mol

Physical Properties
Molecular Weight: 455.579 g/mol	logS: -4.66725	SlogP: 2.32044	Reactive groups: 0

Topological Properties
Globularity: 0.0488538	Sterimol/B1: 2.9075	Sterimol/B2: 4.7948	Sterimol/B3: 5.02414
Sterimol/B4: 7.84664	Sterimol/L: 21.2754

Surface and Volume Properties
Accessible surface: 800.59	Positive charged surface: 598.413	Negative charged surface: 202.177	Volume: 455.875
Hydrophobic surface: 678.461	Hydrophilic surface: 122.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02542267
NIH-ZINC06577935