MMsINC Database Search


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

MMsINC code: MMs02038162

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cccc(C)c1C

InChI:

InChI=1/C20H27N3O2/c1-16-6-5-7-19(17(16)2)25-15-18(24)14-22-10-12-23(13-11-22)20-8-3-4-9-21-20/h3-9,18,24H,10-15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.986 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.66432	SlogP: 0.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0326534	Sterimol/B1: 2.79967	Sterimol/B2: 3.47459	Sterimol/B3: 3.90139
Sterimol/B4: 5.78718	Sterimol/L: 21.1531

Surface and Volume Properties
Accessible surface: 644.798	Positive charged surface: 480.097	Negative charged surface: 164.7	Volume: 358.25
Hydrophobic surface: 575.72	Hydrophilic surface: 69.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02038161
IFLAB-ZINC04305099