MMsINC Database Search


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MMsINC code: MMs03537508

Type: Ionized
Formula: C₂₀H₂₄N₄O₄+2

SMILES:

Oc1c(c2[nH]cc(c2cc1O)CC[NH3+])-c1[nH]c2c(cc(O)c(O)c2)c1CC[NH
3+]

InChI:

InChI=1/C20H22N4O4/c21-3-1-9-8-23-18-11(9)5-16(27)20(28)17(18)19-10(2-4-22)12-6-14(25)15(26)7-13(12)24-19/h5-8,23-28H,1-4,21-22H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0791 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -2.31606	SlogP: 0.70734	Reactive groups: 0

Topological Properties
Globularity: 0.10657	Sterimol/B1: 3.04267	Sterimol/B2: 4.81802	Sterimol/B3: 5.43027
Sterimol/B4: 6.6962	Sterimol/L: 17.6101

Surface and Volume Properties
Accessible surface: 640.607	Positive charged surface: 477.668	Negative charged surface: 155.293	Volume: 357.5
Hydrophobic surface: 270.478	Hydrophilic surface: 370.129

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1

search links for this molecule:

Parent related molecule:

MMs03537507
PUBCHEM-ZINC06091493