MMsINC Database Search


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

MMsINC code: MMs01167356

Type: Ionized
Formula: C₂₅H₃₀N₃O₃+

SMILES:

O1CC(=O)N(c2c1cccc2)CCCC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C25H29N3O3/c29-24(13-7-15-28-22-11-4-5-12-23(22)31-20-25(28)30)27-18-16-26(17-19-27)14-6-10-21-8-2-1-3-9-21/h1-6,8-12H,7,13-20H2/p+1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.447 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -4.12653	SlogP: 1.6327	Reactive groups: 0

Topological Properties
Globularity: 0.050472	Sterimol/B1: 2.57483	Sterimol/B2: 4.04601	Sterimol/B3: 4.8275
Sterimol/B4: 7.22726	Sterimol/L: 23.2917

Surface and Volume Properties
Accessible surface: 757.863	Positive charged surface: 523.744	Negative charged surface: 234.119	Volume: 427.125
Hydrophobic surface: 643.636	Hydrophilic surface: 114.227

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:

MMs01167355
COMGENEX-ZINC04911028