MMsINC Database Search


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

MMsINC code: MMs03307538

Type: Ionized
Formula: C₂₅H₃₁N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CC[NH+](CC1)C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C25H30N2O/c1-20(17-21-7-3-2-4-8-21)18-26-14-11-23(12-15-26)25(28)27-16-13-22-9-5-6-10-24(22)19-27/h2-10,17,23H,11-16,18-19H2,1H3/p+1/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3795 kcal/mol

Physical Properties
Molecular Weight: 375.536 g/mol	logS: -4.08192	SlogP: 3.23607	Reactive groups: 0

Topological Properties
Globularity: 0.0702234	Sterimol/B1: 2.41987	Sterimol/B2: 2.69652	Sterimol/B3: 4.74941
Sterimol/B4: 8.98477	Sterimol/L: 16.7265

Surface and Volume Properties
Accessible surface: 688.973	Positive charged surface: 473.376	Negative charged surface: 215.597	Volume: 404.125
Hydrophobic surface: 645.756	Hydrophilic surface: 43.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03307537
PUBCHEM-ZINC05561632