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MMsINC code: MMs02478898

Type: Ionized
Formula: C₁₆H₃₂N₄O₂+2

SMILES:

O=C(NCCCCCCNC(=O)C1[NH2+]CCC1)C1[NH2+]CCC1

InChI:

InChI=1/C16H30N4O2/c21-15(13-7-5-11-17-13)19-9-3-1-2-4-10-20-16(22)14-8-6-12-18-14/h13-14,17-18H,1-12H2,(H,19,21)(H,20,22)/p+2/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8792 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -1.33262	SlogP: -1.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0203159	Sterimol/B1: 2.45738	Sterimol/B2: 2.48664	Sterimol/B3: 4.18686
Sterimol/B4: 4.52647	Sterimol/L: 22.3659

Surface and Volume Properties
Accessible surface: 664.044	Positive charged surface: 569.756	Negative charged surface: 94.2888	Volume: 330.75
Hydrophobic surface: 488.718	Hydrophilic surface: 175.326

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02478897
NCID-ZINC05600254