MMsINC Database Search


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

MMsINC code: MMs01673795

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+]1CCCCC1)CNC(=O)c1ccncc1

InChI:

InChI=1/C20H25N3O2/c1-25-18-7-5-16(6-8-18)19(23-13-3-2-4-14-23)15-22-20(24)17-9-11-21-12-10-17/h5-12,19H,2-4,13-15H2,1H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.286 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -2.7188	SlogP: 1.7256	Reactive groups: 0

Topological Properties
Globularity: 0.103598	Sterimol/B1: 3.24254	Sterimol/B2: 3.70311	Sterimol/B3: 4.54051
Sterimol/B4: 7.73545	Sterimol/L: 18.1348

Surface and Volume Properties
Accessible surface: 610.453	Positive charged surface: 482.57	Negative charged surface: 127.884	Volume: 350.25
Hydrophobic surface: 553.742	Hydrophilic surface: 56.711

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:

MMs01673794
ENAMINE-ZINC06559027