MMsINC Database Search


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MMsINC code: MMs02840402

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[NH+]1CCCCC1CCC

InChI:

InChI=1/C18H27NO2/c1-2-9-17-12-6-7-13-19(17)14-8-15-21-18(20)16-10-4-3-5-11-16/h3-5,10-11,17H,2,6-9,12-15H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3507 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.64023	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.0733105	Sterimol/B1: 1.969	Sterimol/B2: 2.80101	Sterimol/B3: 4.75823
Sterimol/B4: 8.8935	Sterimol/L: 16.9263

Surface and Volume Properties
Accessible surface: 600.538	Positive charged surface: 430.845	Negative charged surface: 169.693	Volume: 319.125
Hydrophobic surface: 527.164	Hydrophilic surface: 73.374

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:

MMs02840401
PUBCHEM-ZINC01997803