MMsINC Database Search


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MMsINC code: MMs02170877

Type: Ionized
Formula: C₂₂H₃₀N₃O₃+

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NCc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H29N3O3/c1-24-10-12-25(13-11-24)19-7-4-17(5-8-19)16-23-22(26)15-18-6-9-20(27-2)21(14-18)28-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.633 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -3.41089	SlogP: 1.16377	Reactive groups: 0

Topological Properties
Globularity: 0.0357899	Sterimol/B1: 2.48199	Sterimol/B2: 4.50489	Sterimol/B3: 4.90688
Sterimol/B4: 6.36224	Sterimol/L: 21.9092

Surface and Volume Properties
Accessible surface: 726.676	Positive charged surface: 594.186	Negative charged surface: 132.49	Volume: 394.625
Hydrophobic surface: 607.477	Hydrophilic surface: 119.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02170876
MAYBRIDGE-ZINC04362569