MMsINC Database Search


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MMsINC code: MMs00696069

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(CC(=O)NCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C14H22N2O2/c1-3-16(4-2)11-10-15-14(17)12-18-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6542 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -2.13575	SlogP: 0.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0264355	Sterimol/B1: 2.55637	Sterimol/B2: 2.56637	Sterimol/B3: 3.6786
Sterimol/B4: 6.05935	Sterimol/L: 17.6708

Surface and Volume Properties
Accessible surface: 545.129	Positive charged surface: 389.034	Negative charged surface: 156.096	Volume: 273.875
Hydrophobic surface: 429.49	Hydrophilic surface: 115.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00696068
CHEMBRIDGE-ZINC01771490