MMsINC Database Search


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

MMsINC code: MMs01190068

Type: Tautomer
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCN(Cc1n(c2c(c1)cccc2)C)C(=O)COc1ccccc1

InChI:

InChI=1/C24H29N3O3/c1-25-21(17-20-7-5-6-10-23(20)25)18-27(12-11-26-13-15-29-16-14-26)24(28)19-30-22-8-3-2-4-9-22/h2-10,17H,11-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.427 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -3.77155	SlogP: 2.1266	Reactive groups: 0

Topological Properties
Globularity: 0.147058	Sterimol/B1: 2.43915	Sterimol/B2: 5.38559	Sterimol/B3: 6.50162
Sterimol/B4: 8.16419	Sterimol/L: 18.2878

Surface and Volume Properties
Accessible surface: 726.982	Positive charged surface: 501.061	Negative charged surface: 220.77	Volume: 417.25
Hydrophobic surface: 650.244	Hydrophilic surface: 76.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01190067
COMGENEX-ZINC06708443