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MMsINC code: MMs01899888

Type: Ionized
Formula: C₁₈H₃₈N₂O₂+2

SMILES:

O(C(=O)CC1CCC([NH2+]CCC[NH+](C)C)C1CCCCC)C

InChI:

InChI=1/C18H36N2O2/c1-5-6-7-9-16-15(14-18(21)22-4)10-11-17(16)19-12-8-13-20(2)3/h15-17,19H,5-14H2,1-4H3/p+2/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3801 kcal/mol

Physical Properties
Molecular Weight: 314.514 g/mol	logS: -2.79158	SlogP: 0.6226	Reactive groups: 1

Topological Properties
Globularity: 0.0429596	Sterimol/B1: 1.99602	Sterimol/B2: 3.1243	Sterimol/B3: 3.29959
Sterimol/B4: 11.222	Sterimol/L: 18.6079

Surface and Volume Properties
Accessible surface: 682.999	Positive charged surface: 601.711	Negative charged surface: 81.2888	Volume: 360.875
Hydrophobic surface: 547.546	Hydrophilic surface: 135.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs01899887
IBS-ZINC04834896