MMsINC Database Search


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MMsINC code: MMs03696809

Type: Ionized
Formula: C₁₄H₂₉N₂O₂+

SMILES:

OC(C(=O)NCC[NH+](CC)CC)C1CCCCC1

InChI:

InChI=1/C14H28N2O2/c1-3-16(4-2)11-10-15-14(18)13(17)12-8-6-5-7-9-12/h12-13,17H,3-11H2,1-2H3,(H,15,18)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0641 kcal/mol

Physical Properties
Molecular Weight: 257.398 g/mol	logS: -2.26286	SlogP: -0.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0868934	Sterimol/B1: 2.47165	Sterimol/B2: 2.79653	Sterimol/B3: 4.36262
Sterimol/B4: 6.99357	Sterimol/L: 15.1972

Surface and Volume Properties
Accessible surface: 536.76	Positive charged surface: 428.613	Negative charged surface: 108.147	Volume: 283.25
Hydrophobic surface: 406.183	Hydrophilic surface: 130.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03696808
PUBCHEM-ZINC06382183