MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01665238

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C18H24N2O2/c1-3-22-18(21)14-7-6-10-20(11-14)12-16-13(2)19-17-9-5-4-8-15(16)17/h4-5,8-9,14,19H,3,6-7,10-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2873 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -2.87947	SlogP: 2.10072	Reactive groups: 0

Topological Properties
Globularity: 0.079361	Sterimol/B1: 3.6224	Sterimol/B2: 4.10965	Sterimol/B3: 4.63725
Sterimol/B4: 5.92772	Sterimol/L: 17

Surface and Volume Properties
Accessible surface: 582.149	Positive charged surface: 407.503	Negative charged surface: 170.3	Volume: 314.375
Hydrophobic surface: 489.509	Hydrophilic surface: 92.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01665237
ENAMINE-ZINC06508889