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MMsINC code: MMs02023390

Type: Ionized
Formula: C₁₉H₂₈N₄O₂+2

SMILES:

O=C(C(=O)NCCC[NH+]1CC[NH+](CC1)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H26N4O2/c1-2-22-10-12-23(13-11-22)9-5-8-20-19(25)18(24)16-14-21-17-7-4-3-6-15(16)17/h3-4,6-7,14,21H,2,5,8-13H2,1H3,(H,20,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.434 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -2.57708	SlogP: -1.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0444676	Sterimol/B1: 2.09179	Sterimol/B2: 3.74718	Sterimol/B3: 3.87669
Sterimol/B4: 8.17994	Sterimol/L: 19.7488

Surface and Volume Properties
Accessible surface: 649.765	Positive charged surface: 477.906	Negative charged surface: 166.635	Volume: 357.625
Hydrophobic surface: 462.394	Hydrophilic surface: 187.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02023389
IFLAB-ZINC04163334