MMsINC Database Search


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MMsINC code: MMs02308675

Type: Ionized
Formula: C₁₁H₂₃N₂O₂+

SMILES:

O(C(=O)NC)C1CCCCC1C[NH+](C)C

InChI:

InChI=1/C11H22N2O2/c1-12-11(14)15-10-7-5-4-6-9(10)8-13(2)3/h9-10H,4-8H2,1-3H3,(H,12,14)/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.0589 kcal/mol

Physical Properties
Molecular Weight: 215.317 g/mol	logS: -1.05913	SlogP: 0.0457	Reactive groups: 0

Topological Properties
Globularity: 0.228805	Sterimol/B1: 2.41548	Sterimol/B2: 3.28544	Sterimol/B3: 3.6335
Sterimol/B4: 8.37787	Sterimol/L: 10.6762

Surface and Volume Properties
Accessible surface: 447.82	Positive charged surface: 411.472	Negative charged surface: 36.3481	Volume: 232.375
Hydrophobic surface: 367.397	Hydrophilic surface: 80.423

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

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:

MMs02308674
NCID-ZINC01672654