MMsINC Database Search


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

MMsINC code: MMs01288503

Type: Ionized
Formula: C₁₈H₃₀N₃O+

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCCC[NH+](C)C

InChI:

InChI=1/C18H29N3O/c1-14(2)15-9-7-10-16(13-15)18(3,4)20-17(22)19-11-8-12-21(5)6/h7,9-10,13H,1,8,11-12H2,2-6H3,(H2,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1204 kcal/mol

Physical Properties
Molecular Weight: 304.458 g/mol	logS: -3.52901	SlogP: 2.1001	Reactive groups: 1

Topological Properties
Globularity: 0.0727384	Sterimol/B1: 2.77262	Sterimol/B2: 3.42178	Sterimol/B3: 4.6939
Sterimol/B4: 8.29077	Sterimol/L: 17.1689

Surface and Volume Properties
Accessible surface: 636.261	Positive charged surface: 485.347	Negative charged surface: 150.914	Volume: 342.875
Hydrophobic surface: 472.409	Hydrophilic surface: 163.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01288502
ENAMINE-ZINC02919869