MMsINC Database Search


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MMsINC code: MMs00369051

Type: Ionized
Formula: C₂₃H₃₁N₂O₅+

SMILES:

O(C)c1cc(OC)c(OC)cc1C[NH+]1CCN(CC1)C(=O)COc1ccc(cc1)C

InChI:

InChI=1/C23H30N2O5/c1-17-5-7-19(8-6-17)30-16-23(26)25-11-9-24(10-12-25)15-18-13-21(28-3)22(29-4)14-20(18)27-2/h5-8,13-14H,9-12,15-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.948 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -3.91714	SlogP: 1.59332	Reactive groups: 0

Topological Properties
Globularity: 0.0480546	Sterimol/B1: 3.10163	Sterimol/B2: 3.11114	Sterimol/B3: 4.53236
Sterimol/B4: 8.13961	Sterimol/L: 20.5879

Surface and Volume Properties
Accessible surface: 749.952	Positive charged surface: 595.184	Negative charged surface: 154.767	Volume: 418
Hydrophobic surface: 674.12	Hydrophilic surface: 75.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00369050
ASINEX-ZINC04745953