MMsINC Database Search


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MMsINC code: MMs00990025

Type: Ionized
Formula: C₂₆H₂₆N₂O₃

SMILES:

[o+]1c2c(cc(C)c(NCC)c2)c(c2cc(C)c(NCC)cc12)-c1ccccc1C(=O)[O-
]

InChI:

InChI=1/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27-28H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6805 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.17565	SlogP: 5.37804	Reactive groups: 0

Topological Properties
Globularity: 0.0652203	Sterimol/B1: 2.56539	Sterimol/B2: 3.96161	Sterimol/B3: 5.14888
Sterimol/B4: 11.8936	Sterimol/L: 16.3332

Surface and Volume Properties
Accessible surface: 719.29	Positive charged surface: 465.777	Negative charged surface: 247.551	Volume: 413.5
Hydrophobic surface: 572.382	Hydrophilic surface: 146.908

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00990024
CHEMDIV-ZINC05118889