MMsINC Database Search


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MMsINC code: MMs02312406

Type: Ionized
Formula: C₁₂H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C12H26N2O2/c1-5-8-9-13(4)10-11-16-12(15)14(6-2)7-3/h5-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.07286 kcal/mol

Physical Properties
Molecular Weight: 231.36 g/mol	logS: -1.30606	SlogP: 0.7796	Reactive groups: 0

Topological Properties
Globularity: 0.130254	Sterimol/B1: 2.2251	Sterimol/B2: 2.96339	Sterimol/B3: 4.35456
Sterimol/B4: 7.00202	Sterimol/L: 14.5

Surface and Volume Properties
Accessible surface: 520.028	Positive charged surface: 425.671	Negative charged surface: 94.3579	Volume: 266.5
Hydrophobic surface: 398.499	Hydrophilic surface: 121.529

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:

MMs02312405
NCID-ZINC01677409