MMsINC Database Search


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MMsINC code: MMs02268789

Type: Ionized
Formula: C₂₆H₄₀N₂O₂+2

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)/C(=C(/CC)\c1ccc(OCC[NH+](C)C)cc1)/C
C

InChI:

InChI=1/C26H38N2O2/c1-7-25(21-9-13-23(14-10-21)29-19-17-27(3)4)26(8-2)22-11-15-24(16-12-22)30-20-18-28(5)6/h9-16H,7-8,17-20H2,1-6H3/p+2/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1504 kcal/mol

Physical Properties
Molecular Weight: 412.618 g/mol	logS: -5.79806	SlogP: 2.464	Reactive groups: 0

Topological Properties
Globularity: 0.0409439	Sterimol/B1: 2.32652	Sterimol/B2: 2.5307	Sterimol/B3: 4.96686
Sterimol/B4: 7.89237	Sterimol/L: 24.2769

Surface and Volume Properties
Accessible surface: 808.468	Positive charged surface: 678.409	Negative charged surface: 130.06	Volume: 465.625
Hydrophobic surface: 660.28	Hydrophilic surface: 148.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02268788
NCID-ZINC01620712