MMsINC Database Search


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MMsINC code: MMs02312425

Type: Ionized
Formula: C₁₁H₂₅N₂O₂+

SMILES:

O(CC[NH+](CC)CC)C(=O)N(CC)CC

InChI:

InChI=1/C11H24N2O2/c1-5-12(6-2)9-10-15-11(14)13(7-3)8-4/h5-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0891403 kcal/mol

Physical Properties
Molecular Weight: 217.333 g/mol	logS: -0.91628	SlogP: 0.3895	Reactive groups: 0

Topological Properties
Globularity: 0.155719	Sterimol/B1: 2.21882	Sterimol/B2: 3.00824	Sterimol/B3: 4.62518
Sterimol/B4: 6.40089	Sterimol/L: 12.9823

Surface and Volume Properties
Accessible surface: 485.157	Positive charged surface: 380.139	Negative charged surface: 105.018	Volume: 246.875
Hydrophobic surface: 355.319	Hydrophilic surface: 129.838

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

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:

MMs02312424
NCID-ZINC01677423