MMsINC Database Search


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MMsINC code: MMs03393822

Type: Ionized
Formula: C₁₂H₂₆N₂O₂+2

SMILES:

O(C(C[NH+](CC)CC)C)C(=O)CC[NH+]1CC1

InChI:

InChI=1/C12H24N2O2/c1-4-13(5-2)10-11(3)16-12(15)6-7-14-8-9-14/h11H,4-10H2,1-3H3/p+2/t11-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4077 kcal/mol

Physical Properties
Molecular Weight: 230.352 g/mol	logS: -0.7581	SlogP: -1.8686	Reactive groups: 1

Topological Properties
Globularity: 0.0997735	Sterimol/B1: 1.98133	Sterimol/B2: 2.80128	Sterimol/B3: 5.12235
Sterimol/B4: 7.74413	Sterimol/L: 14.8243

Surface and Volume Properties
Accessible surface: 520.507	Positive charged surface: 433.562	Negative charged surface: 86.9452	Volume: 259.875
Hydrophobic surface: 397.232	Hydrophilic surface: 123.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03393821
PUBCHEM-ZINC05807638