MMsINC Database Search


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MMsINC code: MMs00780420

Type: Ionized
Formula: C₂₂H₃₁N₂O₅+

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CC[NH+](CCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C22H30N2O5/c1-24(12-10-16-6-8-20(28-4)21(14-16)29-5)13-11-22(25)23-18-15-17(26-2)7-9-19(18)27-3/h6-9,14-15H,10-13H2,1-5H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5052 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -3.37328	SlogP: 1.80697	Reactive groups: 0

Topological Properties
Globularity: 0.0557611	Sterimol/B1: 2.33097	Sterimol/B2: 2.60207	Sterimol/B3: 6.19848
Sterimol/B4: 9.09443	Sterimol/L: 21.5947

Surface and Volume Properties
Accessible surface: 763.817	Positive charged surface: 632.053	Negative charged surface: 131.765	Volume: 411.625
Hydrophobic surface: 663.25	Hydrophilic surface: 100.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00780419
CHEMBRIDGE-ZINC04725203