MMsINC Database Search


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MMsINC code: MMs02350092

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(C)c1cc2n(c3c(c2cc1)cccc3)CCC[NH+](C)C

InChI:

InChI=1/C18H22N2O/c1-19(2)11-6-12-20-17-8-5-4-7-15(17)16-10-9-14(21-3)13-18(16)20/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.632 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.54112	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0715363	Sterimol/B1: 2.21559	Sterimol/B2: 4.72591	Sterimol/B3: 5.52425
Sterimol/B4: 8.51456	Sterimol/L: 13.7906

Surface and Volume Properties
Accessible surface: 558.187	Positive charged surface: 420.187	Negative charged surface: 127.565	Volume: 305.875
Hydrophobic surface: 489.656	Hydrophilic surface: 68.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02350091
NCID-ZINC01726389