MMsINC Database Search


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MMsINC code: MMs02448759

Type: Ionized
Formula: C₁₁H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C11H22N2O2/c1-4-7-13-8-5-6-10(9-13)15-11(14)12(2)3/h10H,4-9H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.98604 kcal/mol

Physical Properties
Molecular Weight: 215.317 g/mol	logS: -0.6888	SlogP: 0.1419	Reactive groups: 0

Topological Properties
Globularity: 0.066236	Sterimol/B1: 2.5532	Sterimol/B2: 2.95711	Sterimol/B3: 3.49545
Sterimol/B4: 6.18782	Sterimol/L: 15.3848

Surface and Volume Properties
Accessible surface: 480.372	Positive charged surface: 419.727	Negative charged surface: 60.6451	Volume: 235.125
Hydrophobic surface: 404.42	Hydrophilic surface: 75.952

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:

MMs02448758
NCID-ZINC05203237