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MMsINC code: MMs02381420

Type: Ionized
Formula: C₂₂H₃₀N₄O₄+2

SMILES:

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

InChI:

InChI=1/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.723 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -2.55794	SlogP: -1.6028	Reactive groups: 0

Topological Properties
Globularity: 0.0169604	Sterimol/B1: 2.42831	Sterimol/B2: 3.02309	Sterimol/B3: 3.12778
Sterimol/B4: 11.5388	Sterimol/L: 21.2987

Surface and Volume Properties
Accessible surface: 750.981	Positive charged surface: 590.249	Negative charged surface: 160.731	Volume: 405
Hydrophobic surface: 533.257	Hydrophilic surface: 217.724

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

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Parent related molecule:

MMs02381419
NCID-ZINC03871513