MMsINC Database Search


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

ENAMINE-ZINC05524956

MMsINC code: MMs01620232

Type: Ionized
Formula: C₂₆H₂₅N₄O+

SMILES:

O=C(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C26H24N4O/c1-16-10-11-23-18(14-16)19-15-29(2)13-12-24(19)30(23)26(31)17-6-5-9-22-25(17)28-21-8-4-3-7-20(21)27-22/h3-11,14,19,24H,12-13,15H2,1-2H3/p+1/t19-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.513 g/mol	logS: -5.12002	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.185039	Sterimol/B1: 2.03645	Sterimol/B2: 4.26648	Sterimol/B3: 6.32289
Sterimol/B4: 10.1903	Sterimol/L: 17.2295

Surface and Volume Properties
Accessible surface: 672.615	Positive charged surface: 451.396	Negative charged surface: 221.219	Volume: 405
Hydrophobic surface: 572.176	Hydrophilic surface: 100.439

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

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:

MMs01620231
ENAMINE-ZINC05524956