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MMsINC code: MMs01641924

Type: Ionized
Formula: C₁₉H₃₃N₂O₂+

SMILES:

O(CC(O)CNCC1[NH+](CCC1)CC)c1ccccc1C(C)C

InChI:

InChI=1/C19H32N2O2/c1-4-21-11-7-8-16(21)12-20-13-17(22)14-23-19-10-6-5-9-18(19)15(2)3/h5-6,9-10,15-17,20,22H,4,7-8,11-14H2,1-3H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9481 kcal/mol

Physical Properties
Molecular Weight: 321.485 g/mol	logS: -2.94366	SlogP: 1.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0344143	Sterimol/B1: 3.37334	Sterimol/B2: 3.50701	Sterimol/B3: 3.85888
Sterimol/B4: 6.6714	Sterimol/L: 18.7578

Surface and Volume Properties
Accessible surface: 665.324	Positive charged surface: 510.67	Negative charged surface: 154.653	Volume: 356.875
Hydrophobic surface: 541.401	Hydrophilic surface: 123.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01641923
ENAMINE-ZINC05831092