MMsINC Database Search


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MMsINC code: MMs00210650

Type: Ionized
Formula: C₂₃H₃₄N₂O₄+2

SMILES:

O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1OC

InChI:

InChI=1/C23H32N2O4/c1-5-29-23-14-18(6-9-21(23)27-3)16-24-10-12-25(13-11-24)17-19-7-8-20(26-2)15-22(19)28-4/h6-9,14-15H,5,10-13,16-17H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.241 kcal/mol

Physical Properties
Molecular Weight: 402.535 g/mol	logS: -3.55091	SlogP: 1.1275	Reactive groups: 0

Topological Properties
Globularity: 0.120891	Sterimol/B1: 2.06235	Sterimol/B2: 4.89329	Sterimol/B3: 5.8404
Sterimol/B4: 7.50284	Sterimol/L: 19.9951

Surface and Volume Properties
Accessible surface: 744.343	Positive charged surface: 625.947	Negative charged surface: 118.396	Volume: 419.625
Hydrophobic surface: 663.873	Hydrophilic surface: 80.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00210649
ASINEX-ZINC00893480