MMsINC Database Search


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MMsINC code: MMs02375615

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

O=C(N(CC)CC)C([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H26N2O/c1-3-18(4-2)17(20)16(15-11-7-5-8-12-15)19-13-9-6-10-14-19/h5,7-8,11-12,16H,3-4,6,9-10,13-14H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4896 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -2.70709	SlogP: 1.7604	Reactive groups: 0

Topological Properties
Globularity: 0.267871	Sterimol/B1: 2.12622	Sterimol/B2: 3.91453	Sterimol/B3: 6.42564
Sterimol/B4: 7.76821	Sterimol/L: 12.8768

Surface and Volume Properties
Accessible surface: 540.455	Positive charged surface: 397.969	Negative charged surface: 142.486	Volume: 307.25
Hydrophobic surface: 474.791	Hydrophilic surface: 65.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02375614
NCID-ZINC01868481