MMsINC Database Search


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

CHEMDIV-ZINC04785551

MMsINC code: MMs00953306

Type: Ionized
Formula: C₂₆H₃₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)CN(C(=O)C)CCC1(CC([NH+](CC1C)C)C)c1ccccc1

InChI:

InChI=1/C26H36N2O2/c1-20-18-27(4)21(2)17-26(20,24-9-7-6-8-10-24)15-16-28(22(3)29)19-23-11-13-25(30-5)14-12-23/h6-14,20-21H,15-19H2,1-5H3/p+1/t20-,21-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0143 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.594 g/mol	logS: -4.21788	SlogP: 3.5812	Reactive groups: 0

Topological Properties
Globularity: 0.13198	Sterimol/B1: 2.18899	Sterimol/B2: 5.52625	Sterimol/B3: 6.46286
Sterimol/B4: 7.08904	Sterimol/L: 17.6054

Surface and Volume Properties
Accessible surface: 686.387	Positive charged surface: 504.477	Negative charged surface: 181.91	Volume: 448.125
Hydrophobic surface: 578.069	Hydrophilic surface: 108.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00953305
CHEMDIV-ZINC04785551