MMsINC Database Search


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

MMsINC code: MMs01381867

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

o1cccc1C([NH+](C)C)CNCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H23N3O2/c1-20(2)16(17-8-5-11-23-17)12-19-13-18(22)21-10-9-14-6-3-4-7-15(14)21/h3-8,11,16,19H,9-10,12-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.375 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.82476	SlogP: 0.73957	Reactive groups: 0

Topological Properties
Globularity: 0.0915886	Sterimol/B1: 2.03491	Sterimol/B2: 3.72555	Sterimol/B3: 5.78627
Sterimol/B4: 5.88553	Sterimol/L: 16.2998

Surface and Volume Properties
Accessible surface: 589.135	Positive charged surface: 416.971	Negative charged surface: 172.164	Volume: 324.25
Hydrophobic surface: 498.092	Hydrophilic surface: 91.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01381866
ENAMINE-ZINC03339027