MMsINC Database Search


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

MMsINC code: MMs01355309

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(NC1CCCC1)C(N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H29N3O/c1-16(19(23)20-18-9-5-6-10-18)22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,20,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6697 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -2.73437	SlogP: 1.1008	Reactive groups: 0

Topological Properties
Globularity: 0.075165	Sterimol/B1: 2.16376	Sterimol/B2: 2.61249	Sterimol/B3: 5.77955
Sterimol/B4: 5.93705	Sterimol/L: 18.7439

Surface and Volume Properties
Accessible surface: 621.044	Positive charged surface: 463.514	Negative charged surface: 157.53	Volume: 344.375
Hydrophobic surface: 551.945	Hydrophilic surface: 69.099

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:

MMs01355308
ENAMINE-ZINC03294883