MMsINC Database Search


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MMsINC code: MMs02377753

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)CCC

InChI:

InChI=1/C16H26N2O2/c1-2-12-20-14-16(19)13-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,16,19H,2,8-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7246 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -1.80371	SlogP: 0.179	Reactive groups: 0

Topological Properties
Globularity: 0.0309187	Sterimol/B1: 3.31845	Sterimol/B2: 3.51537	Sterimol/B3: 3.57918
Sterimol/B4: 4.22889	Sterimol/L: 20.0362

Surface and Volume Properties
Accessible surface: 580.268	Positive charged surface: 454.241	Negative charged surface: 126.027	Volume: 303.25
Hydrophobic surface: 499.311	Hydrophilic surface: 80.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02377752
NCID-ZINC02022373