MMsINC Database Search


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

MMsINC code: MMs00790742

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

OC(CN1CC[NH+](CC1)CC(C)=C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H29N3O/c1-18(2)15-24-11-13-25(14-12-24)16-19(27)17-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-10,19,27H,1,11-17H2,2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5153 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -3.64634	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0996578	Sterimol/B1: 4.19082	Sterimol/B2: 4.45611	Sterimol/B3: 4.51971
Sterimol/B4: 6.92891	Sterimol/L: 17.4446

Surface and Volume Properties
Accessible surface: 668.205	Positive charged surface: 449.694	Negative charged surface: 207.954	Volume: 389.75
Hydrophobic surface: 590.31	Hydrophilic surface: 77.895

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:

MMs00790741
CHEMBRIDGE-ZINC04817258