MMsINC Database Search


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MMsINC code: MMs02473526

Type: Ionized
Formula: C₂₄H₃₄N₄O₄+2

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH2+]CCO)ccc2NCC[NH2+]C(CO)(C)C

InChI:

InChI=1/C24H32N4O4/c1-24(2,15-30)28-12-11-27-19-8-7-18(26-10-9-25-13-14-29)20-21(19)23(32)17-6-4-3-5-16(17)22(20)31/h3-8,25-30H,9-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.709 kcal/mol

Physical Properties
Molecular Weight: 442.56 g/mol	logS: -3.21236	SlogP: -0.8242	Reactive groups: 0

Topological Properties
Globularity: 0.019754	Sterimol/B1: 2.42111	Sterimol/B2: 4.87746	Sterimol/B3: 5.129
Sterimol/B4: 9.34574	Sterimol/L: 21.9788

Surface and Volume Properties
Accessible surface: 795.38	Positive charged surface: 600.971	Negative charged surface: 194.409	Volume: 440.5
Hydrophobic surface: 554.328	Hydrophilic surface: 241.052

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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: 0

search links for this molecule:

Parent related molecule:

MMs02473525
NCID-ZINC05545065