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MMsINC code: MMs02458437

Type: Ionized
Formula: C₂₂H₃₀N₄O₄+2

SMILES:

O=C1c2c(cccc2NCC[NH2+]CCO)C(=O)c2c1cccc2NCC[NH2+]CCO

InChI:

InChI=1/C22H28N4O4/c27-13-11-23-7-9-25-17-5-1-3-15-19(17)22(30)16-4-2-6-18(20(16)21(15)29)26-10-8-24-12-14-28/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)=116.945 kcal/mol

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

Topological Properties
Globularity: 0.0125706	Sterimol/B1: 2.4273	Sterimol/B2: 2.5678	Sterimol/B3: 3.498
Sterimol/B4: 9.36633	Sterimol/L: 23.7636

Surface and Volume Properties
Accessible surface: 749.39	Positive charged surface: 587.854	Negative charged surface: 161.535	Volume: 403.125
Hydrophobic surface: 531.541	Hydrophilic surface: 217.849

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:

MMs02458436
NCID-ZINC05390507