MMsINC Database Search


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MMsINC code: MMs03305116

Type: Ionized
Formula: C₁₆H₃₅N₃O₃+2

SMILES:

O(CCCC)C(=O)N1CC[NH+](CC1)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C16H33N3O3/c1-4-7-12-22-16(21)19-10-8-18(9-11-19)14-15(20)13-17(5-2)6-3/h15,20H,4-14H2,1-3H3/p+2/t15-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6897 kcal/mol

Physical Properties
Molecular Weight: 317.474 g/mol	logS: -1.12586	SlogP: -1.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0355319	Sterimol/B1: 3.3355	Sterimol/B2: 3.49184	Sterimol/B3: 3.82711
Sterimol/B4: 5.94018	Sterimol/L: 20.2131

Surface and Volume Properties
Accessible surface: 648.195	Positive charged surface: 545.679	Negative charged surface: 102.516	Volume: 347
Hydrophobic surface: 495.864	Hydrophilic surface: 152.331

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

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Parent related molecule:

MMs03305115
PUBCHEM-ZINC05552613