MMsINC Database Search


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MMsINC code: MMs02399207

Type: Ionized
Formula: C₁₆H₃₅N₂O₂+

SMILES:

O(CCCCCC)C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C16H34N2O2/c1-5-8-9-10-14-20-16(19)17-15(4)12-11-13-18(6-2)7-3/h15H,5-14H2,1-4H3,(H,17,19)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1708 kcal/mol

Physical Properties
Molecular Weight: 287.468 g/mol	logS: -3.17324	SlogP: 2.3863	Reactive groups: 0

Topological Properties
Globularity: 0.040406	Sterimol/B1: 2.94116	Sterimol/B2: 3.88143	Sterimol/B3: 4.32463
Sterimol/B4: 7.91575	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 662.914	Positive charged surface: 534.263	Negative charged surface: 128.652	Volume: 334.75
Hydrophobic surface: 515.749	Hydrophilic surface: 147.165

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

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:

MMs02399206
NCID-ZINC04742758