MMsINC Database Search


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MMsINC code: MMs02448761

Type: Ionized
Formula: C₁₂H₂₅N₂O₂+

SMILES:

O(C(=O)N(C)C)C1CCC[NH+](C1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.79058 kcal/mol

Physical Properties
Molecular Weight: 229.344 g/mol	logS: -1.20402	SlogP: 0.532	Reactive groups: 0

Topological Properties
Globularity: 0.0580054	Sterimol/B1: 2.7401	Sterimol/B2: 3.27685	Sterimol/B3: 3.84958
Sterimol/B4: 5.64548	Sterimol/L: 16.6149

Surface and Volume Properties
Accessible surface: 508.73	Positive charged surface: 445.874	Negative charged surface: 62.8566	Volume: 251.125
Hydrophobic surface: 436.055	Hydrophilic surface: 72.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02448760
NCID-ZINC05203238