MMsINC Database Search


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MMsINC code: MMs02840318

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[NH+]1CCCCC1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8168 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.32678	SlogP: 2.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0525278	Sterimol/B1: 2.15884	Sterimol/B2: 3.02707	Sterimol/B3: 5.0042
Sterimol/B4: 7.04281	Sterimol/L: 17.0999

Surface and Volume Properties
Accessible surface: 589.506	Positive charged surface: 421.145	Negative charged surface: 168.362	Volume: 320.625
Hydrophobic surface: 507.291	Hydrophilic surface: 82.215

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:

MMs02840317
PUBCHEM-ZINC01997730