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MMsINC code: MMs03373628

Type: Ionized
Formula: C₂₀H₂₉N₂O+

SMILES:

O=C(N)C(CC(C)C)(CC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H28N2O/c1-15(2)14-20(19(21)23,12-13-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11,15H,12-14H2,1-4H3,(H2,21,23)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8969 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.27361	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 0.33849	Sterimol/B1: 2.2963	Sterimol/B2: 2.63515	Sterimol/B3: 6.52672
Sterimol/B4: 9.53533	Sterimol/L: 13.2622

Surface and Volume Properties
Accessible surface: 577.722	Positive charged surface: 422.302	Negative charged surface: 151.054	Volume: 348.125
Hydrophobic surface: 420.252	Hydrophilic surface: 157.47

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:

MMs03373627
PUBCHEM-ZINC05760098