MMsINC Database Search


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

MMsINC code: MMs01243790

Type: Ionized
Formula: C₂₆H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C26H25N3O/c30-26(23-13-7-12-20-14-15-27-24(20)23)29-18-16-28(17-19-29)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-15,25,27H,16-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.831 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -5.27306	SlogP: 3.3937	Reactive groups: 0

Topological Properties
Globularity: 0.144995	Sterimol/B1: 2.19069	Sterimol/B2: 4.30749	Sterimol/B3: 4.89958
Sterimol/B4: 9.44258	Sterimol/L: 16.766

Surface and Volume Properties
Accessible surface: 689.884	Positive charged surface: 425.378	Negative charged surface: 258.847	Volume: 406.5
Hydrophobic surface: 605.87	Hydrophilic surface: 84.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01243789
ENAMINE-ZINC01742792