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MMsINC code: MMs02827928

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(C(=O)C(CC)c1ccccc1)CCC[NH+](CC)CC

InChI:

InChI=1/C17H27NO2/c1-4-16(15-11-8-7-9-12-15)17(19)20-14-10-13-18(5-2)6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3025 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -3.27476	SlogP: 2.0382	Reactive groups: 0

Topological Properties
Globularity: 0.099055	Sterimol/B1: 2.21487	Sterimol/B2: 3.65378	Sterimol/B3: 4.30837
Sterimol/B4: 8.81161	Sterimol/L: 14.71

Surface and Volume Properties
Accessible surface: 612.121	Positive charged surface: 438.839	Negative charged surface: 173.282	Volume: 312.125
Hydrophobic surface: 510.533	Hydrophilic surface: 101.588

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:

MMs02827927
PUBCHEM-ZINC01855186