MMsINC Database Search


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MMsINC code: MMs00383064

Type: Ionized
Formula: C₁₉H₃₃N₂O₃+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CCO)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H32N2O3/c1-15(2)18-5-4-16(3)12-19(18)24-14-17(23)13-21-8-6-20(7-9-21)10-11-22/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9682 kcal/mol

Physical Properties
Molecular Weight: 337.484 g/mol	logS: -2.61524	SlogP: 0.05092	Reactive groups: 0

Topological Properties
Globularity: 0.0479399	Sterimol/B1: 2.07728	Sterimol/B2: 3.50853	Sterimol/B3: 4.27723
Sterimol/B4: 8.92536	Sterimol/L: 18.7603

Surface and Volume Properties
Accessible surface: 661.971	Positive charged surface: 529.325	Negative charged surface: 132.646	Volume: 362.75
Hydrophobic surface: 526.49	Hydrophilic surface: 135.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00383063
ASINEX-ZINC04853622